c-bone/Perov-5_clean · Datasets at Hugging Face

Database stringclasses 1 value	Material ID stringlengths 1 5	Reduced Formula stringlengths 4 7	CIF stringlengths 881 1.07k
Perov-5	11588	HfRhO2F	data_[Hf1Rh1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1756] _cell_length_b [4.1756] _cell_length_c [4.1756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfRhO2F] _chemical_formula_sum '[Hf1 Rh1 O2 F1]' _cell_volume [72.8047] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1.0 Rh Rh1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	10364	CrPbSO2	data_[Cr1Pb1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3011] _cell_length_b [4.3011] _cell_length_c [4.3011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrPbSO2] _chemical_formula_sum '[Cr1 Pb1 S1 O2]' _cell_volume [79.5664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5794 1.0 Pb Pb1 1 0.0000 0.0000 0.9508 1.0 S S2 1 0.0000 0.5000 0.4011 1.0 O O3 1 0.5000 0.0000 0.5778 1.0 O O4 1 0.5000 0.5000 0.9939 1.0 ]
Perov-5	339	CdFeNO2	data_[Cd1Fe1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8064] _cell_length_b [3.8064] _cell_length_c [3.8064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdFeNO2] _chemical_formula_sum '[Cd1 Fe1 N1 O2]' _cell_volume [55.1500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1.0 Fe Fe1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	14911	SnPtO3	data_[Sn1Pt1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0827] _cell_length_b [4.0827] _cell_length_c [4.0827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SnPtO3] _chemical_formula_sum '[Sn1 Pt1 O3]' _cell_volume [68.0502] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5195 1.0 Pt Pt1 1 0.0000 0.0000 0.0266 1.0 O O2 2 0.0000 0.5000 0.5047 1.0 O O3 1 0.5000 0.5000 0.0169 1.0 ]
Perov-5	1742	TlRuNO2	data_[Tl1Ru1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0116] _cell_length_b [4.0116] _cell_length_c [4.0116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlRuNO2] _chemical_formula_sum '[Tl1 Ru1 N1 O2]' _cell_volume [64.5589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	251	MgFeNO2	data_[Mg1Fe1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8546] _cell_length_b [3.8546] _cell_length_c [3.8546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgFeNO2] _chemical_formula_sum '[Mg1 Fe1 N1 O2]' _cell_volume [57.2696] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5697 1.0 Fe Fe1 1 0.0000 0.0000 0.2717 1.0 N N2 1 0.0000 0.5000 0.1792 1.0 O O3 1 0.5000 0.0000 0.4873 1.0 O O4 1 0.5000 0.5000 0.0606 1.0 ]
Perov-5	3478	ZrCoNOF	data_[Zr1Co1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7791] _cell_length_b [3.7791] _cell_length_c [3.7791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrCoNOF] _chemical_formula_sum '[Zr1 Co1 N1 O1 F1]' _cell_volume [53.9729] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	17341	MoIrN3	data_[Mo1Ir1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9385] _cell_length_b [3.9385] _cell_length_c [3.9385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MoIrN3] _chemical_formula_sum '[Mo1 Ir1 N3]' _cell_volume [61.0945] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.1547 1.0 Ir Ir1 1 0.5000 0.5000 0.5424 1.0 N N2 2 0.0000 0.5000 0.3955 1.0 N N3 1 0.5000 0.5000 0.0101 1.0 ]
Perov-5	675	InGeNO2	data_[In1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2415] _cell_length_b [4.2415] _cell_length_c [4.2415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [InGeNO2] _chemical_formula_sum '[In1 Ge1 N1 O2]' _cell_volume [76.3056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5011 1.0 Ge Ge1 1 0.0000 0.0000 0.2384 1.0 N N2 1 0.0000 0.5000 0.3179 1.0 O O3 1 0.5000 0.0000 0.4056 1.0 O O4 1 0.5000 0.5000 0.9822 1.0 ]
Perov-5	1512	TaZnNO2	data_[Ta1Zn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0956] _cell_length_b [4.0956] _cell_length_c [4.0956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaZnNO2] _chemical_formula_sum '[Ta1 Zn1 N1 O2]' _cell_volume [68.7006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.6554 1.0 Zn Zn1 1 0.0000 0.0000 0.4142 1.0 N N2 1 0.0000 0.5000 0.5458 1.0 O O3 1 0.5000 0.0000 0.6212 1.0 O O4 1 0.5000 0.5000 0.1201 1.0 ]
Perov-5	2403	Cd2NO2	data_[Cd2N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2205] _cell_length_b [4.2205] _cell_length_c [4.2205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2NO2] _chemical_formula_sum '[Cd2 N1 O2]' _cell_volume [75.1787] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	10474	CrInSO2	data_[Cr1In1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2041] _cell_length_b [4.2041] _cell_length_c [4.2041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrInSO2] _chemical_formula_sum '[Cr1 In1 S1 O2]' _cell_volume [74.3037] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5685 1.0 In In1 1 0.0000 0.0000 0.9178 1.0 S S2 1 0.0000 0.5000 0.3530 1.0 O O3 1 0.5000 0.0000 0.6112 1.0 O O4 1 0.5000 0.5000 0.9966 1.0 ]
Perov-5	9557	MnAuSO2	data_[Mn1Au1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4788] _cell_length_b [4.4788] _cell_length_c [4.4788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnAuSO2] _chemical_formula_sum '[Mn1 Au1 S1 O2]' _cell_volume [89.8438] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.2590 1.0 Au Au1 1 0.5000 0.5000 0.5431 1.0 S S2 1 0.0000 0.5000 0.3074 1.0 O O3 1 0.5000 0.0000 0.4164 1.0 O O4 1 0.5000 0.5000 0.0199 1.0 ]
Perov-5	16783	CdReN3	data_[Cd1Re1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0879] _cell_length_b [4.0879] _cell_length_c [4.0879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdReN3] _chemical_formula_sum '[Cd1 Re1 N3]' _cell_volume [68.3128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	18141	KSnN3	data_[K1Sn1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5001] _cell_length_b [4.5001] _cell_length_c [4.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KSnN3] _chemical_formula_sum '[K1 Sn1 N3]' _cell_volume [91.1285] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1.0 Sn Sn1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	1305	LiMnNO2	data_[Li1Mn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7534] _cell_length_b [3.7534] _cell_length_c [3.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiMnNO2] _chemical_formula_sum '[Li1 Mn1 N1 O2]' _cell_volume [52.8784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.1356 1.0 Mn Mn1 1 0.5000 0.5000 0.5134 1.0 N N2 1 0.0000 0.5000 0.4674 1.0 O O3 1 0.5000 0.0000 0.3991 1.0 O O4 1 0.5000 0.5000 0.9709 1.0 ]
Perov-5	6883	TeRhN2O	data_[Te1Rh1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9547] _cell_length_b [3.9547] _cell_length_c [3.9547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TeRhN2O] _chemical_formula_sum '[Te1 Rh1 N2 O1]' _cell_volume [61.8512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.5000 0.5000 1.0 Rh Rh1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	40	RbAuNO2	data_[Rb1Au1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2318] _cell_length_b [4.2318] _cell_length_c [4.2318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RbAuNO2] _chemical_formula_sum '[Rb1 Au1 N1 O2]' _cell_volume [75.7860] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.9986 1.0 Au Au1 1 0.5000 0.5000 0.5538 1.0 N N2 1 0.0000 0.5000 0.4703 1.0 O O3 1 0.5000 0.0000 0.4607 1.0 O O4 1 0.5000 0.5000 0.0249 1.0 ]
Perov-5	4257	CuAuNOF	data_[Cu1Au1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9834] _cell_length_b [3.9834] _cell_length_c [3.9834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuAuNOF] _chemical_formula_sum '[Cu1 Au1 N1 O1 F1]' _cell_volume [63.2050] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	14789	ScAuO3	data_[Sc1Au1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2051] _cell_length_b [4.2051] _cell_length_c [4.2051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScAuO3] _chemical_formula_sum '[Sc1 Au1 O3]' _cell_volume [74.3605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.2295 1.0 Au Au1 1 0.5000 0.5000 0.5079 1.0 O O2 2 0.0000 0.5000 0.4151 1.0 O O3 1 0.5000 0.5000 0.0032 1.0 ]
Perov-5	18472	ScNbN3	data_[Sc1Nb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1200] _cell_length_b [4.1200] _cell_length_c [4.1200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScNbN3] _chemical_formula_sum '[Sc1 Nb1 N3]' _cell_volume [69.9336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.1938 1.0 Nb Nb1 1 0.5000 0.5000 0.4959 1.0 N N2 2 0.0000 0.5000 0.3994 1.0 N N3 1 0.5000 0.5000 0.9620 1.0 ]
Perov-5	7507	TaPdN2O	data_[Ta1Pd1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1487] _cell_length_b [4.1487] _cell_length_c [4.1487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaPdN2O] _chemical_formula_sum '[Ta1 Pd1 N2 O1]' _cell_volume [71.4071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.4670 1.0 Pd Pd1 1 0.0000 0.0000 0.3240 1.0 N N2 2 0.0000 0.5000 0.3917 1.0 O O3 1 0.5000 0.5000 0.9291 1.0 ]
Perov-5	6020	OsWN2O	data_[Os1W1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9852] _cell_length_b [3.9852] _cell_length_c [3.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [OsWN2O] _chemical_formula_sum '[Os1 W1 N2 O1]' _cell_volume [63.2940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	18	ScBeNO2	data_[Sc1Be1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0428] _cell_length_b [4.0428] _cell_length_c [4.0428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScBeNO2] _chemical_formula_sum '[Sc1 Be1 N1 O2]' _cell_volume [66.0788] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Be Be1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	11851	ZnPdO2F	data_[Zn1Pd1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8989] _cell_length_b [3.8989] _cell_length_c [3.8989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnPdO2F] _chemical_formula_sum '[Zn1 Pd1 O2 F1]' _cell_volume [59.2685] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Pd Pd1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	11846	TiWO2F	data_[Ti1W1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1112] _cell_length_b [4.1112] _cell_length_c [4.1112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiWO2F] _chemical_formula_sum '[Ti1 W1 O2 F1]' _cell_volume [69.4861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	17912	SrGeN3	data_[Sr1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3072] _cell_length_b [4.3072] _cell_length_c [4.3072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrGeN3] _chemical_formula_sum '[Sr1 Ge1 N3]' _cell_volume [79.9047] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.6006 1.0 Ge Ge1 1 0.0000 0.0000 0.1114 1.0 N N2 2 0.0000 0.5000 0.1417 1.0 N N3 1 0.5000 0.5000 0.1001 1.0 ]
Perov-5	14352	SbRuO3	data_[Sb1Ru1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0721] _cell_length_b [4.0721] _cell_length_c [4.0721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SbRuO3] _chemical_formula_sum '[Sb1 Ru1 O3]' _cell_volume [67.5241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	7457	MnIrN2O	data_[Mn1Ir1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8008] _cell_length_b [3.8008] _cell_length_c [3.8008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnIrN2O] _chemical_formula_sum '[Mn1 Ir1 N2 O1]' _cell_volume [54.9045] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.4773 1.0 Ir Ir1 1 0.0000 0.0000 0.8296 1.0 N N2 2 0.0000 0.5000 0.5817 1.0 O O3 1 0.5000 0.5000 0.0235 1.0 ]
Perov-5	11784	LaTiO2F	data_[La1Ti1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6863] _cell_length_b [4.6863] _cell_length_c [4.6863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTiO2F] _chemical_formula_sum '[La1 Ti1 O2 F1]' _cell_volume [102.9163] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1.0 Ti Ti1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	7128	TlFeN2O	data_[Tl1Fe1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2282] _cell_length_b [4.2282] _cell_length_c [4.2282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlFeN2O] _chemical_formula_sum '[Tl1 Fe1 N2 O1]' _cell_volume [75.5918] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1.0 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	14871	ReNiO3	data_[Re1Ni1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8701] _cell_length_b [3.8701] _cell_length_c [3.8701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReNiO3] _chemical_formula_sum '[Re1 Ni1 O3]' _cell_volume [57.9665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1.0 Ni Ni1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	8215	LaZrSO2	data_[La1Zr1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.9014] _cell_length_b [4.9014] _cell_length_c [4.9014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LaZrSO2] _chemical_formula_sum '[La1 Zr1 S1 O2]' _cell_volume [117.7532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5417 1.0 Zr Zr1 1 0.0000 0.0000 0.2698 1.0 S S2 1 0.0000 0.5000 0.2532 1.0 O O3 1 0.5000 0.0000 0.3830 1.0 O O4 1 0.5000 0.5000 0.9775 1.0 ]
Perov-5	1870	InGaNO2	data_[In1Ga1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9118] _cell_length_b [3.9118] _cell_length_c [3.9118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InGaNO2] _chemical_formula_sum '[In1 Ga1 N1 O2]' _cell_volume [59.8607] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1.0 Ga Ga1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	15019	VSiO3	data_[V1Si1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8403] _cell_length_b [3.8403] _cell_length_c [3.8403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VSiO3] _chemical_formula_sum '[V1 Si1 O3]' _cell_volume [56.6379] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 Si Si1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	7927	BeCrN2O	data_[Be1Cr1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5308] _cell_length_b [3.5308] _cell_length_c [3.5308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeCrN2O] _chemical_formula_sum '[Be1 Cr1 N2 O1]' _cell_volume [44.0164] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.6652 1.0 Cr Cr1 1 0.0000 0.0000 0.3395 1.0 N N2 2 0.0000 0.5000 0.6164 1.0 O O3 1 0.5000 0.5000 0.1293 1.0 ]
Perov-5	16099	TaBiO3	data_[Ta1Bi1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3585] _cell_length_b [4.3585] _cell_length_c [4.3585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaBiO3] _chemical_formula_sum '[Ta1 Bi1 O3]' _cell_volume [82.7954] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.2831 1.0 Bi Bi1 1 0.5000 0.5000 0.5988 1.0 O O2 2 0.0000 0.5000 0.3665 1.0 O O3 1 0.5000 0.5000 0.0741 1.0 ]
Perov-5	16479	KCrN3	data_[K1Cr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3204] _cell_length_b [4.3204] _cell_length_c [4.3204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KCrN3] _chemical_formula_sum '[K1 Cr1 N3]' _cell_volume [80.6414] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1.0 Cr Cr1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	9991	HfZrSO2	data_[Hf1Zr1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5382] _cell_length_b [4.5382] _cell_length_c [4.5382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HfZrSO2] _chemical_formula_sum '[Hf1 Zr1 S1 O2]' _cell_volume [93.4685] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.6150 1.0 Zr Zr1 1 0.5000 0.5000 0.7141 1.0 S S2 1 0.0000 0.5000 0.4332 1.0 O O3 1 0.5000 0.0000 0.6608 1.0 O O4 1 0.5000 0.5000 0.1342 1.0 ]
Perov-5	13081	ScVO2F	data_[Sc1V1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0015] _cell_length_b [4.0015] _cell_length_c [4.0015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScVO2F] _chemical_formula_sum '[Sc1 V1 O2 F1]' _cell_volume [64.0703] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1.0 V V1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	5818	BiTeN2O	data_[Bi1Te1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3526] _cell_length_b [4.3526] _cell_length_c [4.3526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BiTeN2O] _chemical_formula_sum '[Bi1 Te1 N2 O1]' _cell_volume [82.4617] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.5000 0.5000 0.5539 1.0 Te Te1 1 0.0000 0.0000 0.2056 1.0 N N2 2 0.0000 0.5000 0.4102 1.0 O O3 1 0.5000 0.5000 0.0245 1.0 ]
Perov-5	18523	CaInN3	data_[Ca1In1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3314] _cell_length_b [4.3314] _cell_length_c [4.3314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaInN3] _chemical_formula_sum '[Ca1 In1 N3]' _cell_volume [81.2589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 In In1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	16154	TiAsO3	data_[Ti1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9428] _cell_length_b [3.9428] _cell_length_c [3.9428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiAsO3] _chemical_formula_sum '[Ti1 As1 O3]' _cell_volume [61.2947] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5725 1.0 As As1 1 0.0000 0.0000 0.2294 1.0 O O2 2 0.0000 0.5000 0.4601 1.0 O O3 1 0.5000 0.5000 0.0152 1.0 ]
Perov-5	15594	ZrAsO3	data_[Zr1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9499] _cell_length_b [3.9499] _cell_length_c [3.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrAsO3] _chemical_formula_sum '[Zr1 As1 O3]' _cell_volume [61.6239] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1.0 As As1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	3014	SrRuNOF	data_[Sr1Ru1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.7863] _cell_length_b [4.7863] _cell_length_c [4.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrRuNOF] _chemical_formula_sum '[Sr1 Ru1 N1 O1 F1]' _cell_volume [109.6486] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Ru Ru1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	8088	SrRuN2O	data_[Sr1Ru1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9965] _cell_length_b [3.9965] _cell_length_c [3.9965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrRuN2O] _chemical_formula_sum '[Sr1 Ru1 N2 O1]' _cell_volume [63.8309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	15944	GaPdO3	data_[Ga1Pd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0192] _cell_length_b [4.0192] _cell_length_c [4.0192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GaPdO3] _chemical_formula_sum '[Ga1 Pd1 O3]' _cell_volume [64.9249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.2112 1.0 Pd Pd1 1 0.5000 0.5000 0.4979 1.0 O O2 2 0.0000 0.5000 0.4096 1.0 O O3 1 0.5000 0.5000 0.9891 1.0 ]
Perov-5	3965	SrRhNOF	data_[Sr1Rh1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.6758] _cell_length_b [4.6758] _cell_length_c [4.6758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrRhNOF] _chemical_formula_sum '[Sr1 Rh1 N1 O1 F1]' _cell_volume [102.2282] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Rh Rh1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	937	BaScNO2	data_[Ba1Sc1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2642] _cell_length_b [4.2642] _cell_length_c [4.2642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaScNO2] _chemical_formula_sum '[Ba1 Sc1 N1 O2]' _cell_volume [77.5392] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Sc Sc1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	678	InTeNO2	data_[In1Te1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1257] _cell_length_b [4.1257] _cell_length_c [4.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InTeNO2] _chemical_formula_sum '[In1 Te1 N1 O2]' _cell_volume [70.2236] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1.0 Te Te1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	4251	TiReNOF	data_[Ti1Re1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9698] _cell_length_b [3.9698] _cell_length_c [3.9698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiReNOF] _chemical_formula_sum '[Ti1 Re1 N1 O1 F1]' _cell_volume [62.5609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.8348 1.0 Re Re1 1 0.5000 0.5000 0.6141 1.0 N N2 1 0.5000 0.0000 0.6081 1.0 O O3 1 0.5000 0.5000 0.0724 1.0 F F4 1 0.0000 0.5000 0.2924 1.0 ]
Perov-5	13392	ZnReO2F	data_[Zn1Re1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9828] _cell_length_b [3.9828] _cell_length_c [3.9828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnReO2F] _chemical_formula_sum '[Zn1 Re1 O2 F1]' _cell_volume [63.1756] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	4291	NiBNOF	data_[Ni1B1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8084] _cell_length_b [3.8084] _cell_length_c [3.8084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NiBNOF] _chemical_formula_sum '[Ni1 B1 N1 O1 F1]' _cell_volume [55.2361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.5000 0.5000 0.5000 1.0 B B1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	355	SrMgNO2	data_[Sr1Mg1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1005] _cell_length_b [4.1005] _cell_length_c [4.1005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMgNO2] _chemical_formula_sum '[Sr1 Mg1 N1 O2]' _cell_volume [68.9469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	8129	RbZrSO2	data_[Rb1Zr1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7607] _cell_length_b [4.7607] _cell_length_c [4.7607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbZrSO2] _chemical_formula_sum '[Rb1 Zr1 S1 O2]' _cell_volume [107.8971] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 1 0.0000 0.0000 0.0000 1.0 S S2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	13257	YScO2F	data_[Y1Sc1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3506] _cell_length_b [4.3506] _cell_length_c [4.3506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YScO2F] _chemical_formula_sum '[Y1 Sc1 O2 F1]' _cell_volume [82.3457] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Sc Sc1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	11649	BeCuO2F	data_[Be1Cu1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8080] _cell_length_b [3.8080] _cell_length_c [3.8080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCuO2F] _chemical_formula_sum '[Be1 Cu1 O2 F1]' _cell_volume [55.2177] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	8221	ScInSO2	data_[Sc1In1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3756] _cell_length_b [4.3756] _cell_length_c [4.3756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScInSO2] _chemical_formula_sum '[Sc1 In1 S1 O2]' _cell_volume [83.7731] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5874 1.0 In In1 1 0.0000 0.0000 0.9441 1.0 S S2 1 0.0000 0.5000 0.3247 1.0 O O3 1 0.5000 0.0000 0.6509 1.0 O O4 1 0.5000 0.5000 0.0192 1.0 ]
Perov-5	14444	CrMoO3	data_[Cr1Mo1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9547] _cell_length_b [3.9547] _cell_length_c [3.9547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrMoO3] _chemical_formula_sum '[Cr1 Mo1 O3]' _cell_volume [61.8518] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Mo Mo1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	11955	ReBO2F	data_[Re1B1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6983] _cell_length_b [3.6983] _cell_length_c [3.6983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ReBO2F] _chemical_formula_sum '[Re1 B1 O2 F1]' _cell_volume [50.5817] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0269 1.0 B B1 1 0.5000 0.5000 0.5832 1.0 O O2 1 0.5000 0.0000 0.4634 1.0 O O3 1 0.5000 0.5000 0.9597 1.0 F F4 1 0.0000 0.5000 0.4761 1.0 ]
Perov-5	7441	HfCuN2O	data_[Hf1Cu1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2235] _cell_length_b [4.2235] _cell_length_c [4.2235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfCuN2O] _chemical_formula_sum '[Hf1 Cu1 N2 O1]' _cell_volume [75.3369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.4167 1.0 Cu Cu1 1 0.0000 0.0000 0.3400 1.0 N N2 2 0.0000 0.5000 0.3563 1.0 O O3 1 0.5000 0.5000 0.8963 1.0 ]
Perov-5	10020	VPtSO2	data_[V1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3419] _cell_length_b [4.3419] _cell_length_c [4.3419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VPtSO2] _chemical_formula_sum '[V1 Pt1 S1 O2]' _cell_volume [81.8560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.1647 1.0 Pt Pt1 1 0.5000 0.5000 0.5334 1.0 S S2 1 0.0000 0.5000 0.4015 1.0 O O3 1 0.5000 0.0000 0.3979 1.0 O O4 1 0.5000 0.5000 0.0059 1.0 ]
Perov-5	9103	MnCoSO2	data_[Mn1Co1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0757] _cell_length_b [4.0757] _cell_length_c [4.0757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnCoSO2] _chemical_formula_sum '[Mn1 Co1 S1 O2]' _cell_volume [67.7008] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5541 1.0 Co Co1 1 0.0000 0.0000 0.7080 1.0 S S2 1 0.0000 0.5000 0.9855 1.0 O O3 1 0.5000 0.0000 0.5643 1.0 O O4 1 0.5000 0.5000 0.0624 1.0 ]
Perov-5	11163	YIrO2F	data_[Y1Ir1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3503] _cell_length_b [4.3503] _cell_length_c [4.3503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YIrO2F] _chemical_formula_sum '[Y1 Ir1 O2 F1]' _cell_volume [82.3284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	18584	BeMoN3	data_[Be1Mo1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9845] _cell_length_b [3.9845] _cell_length_c [3.9845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeMoN3] _chemical_formula_sum '[Be1 Mo1 N3]' _cell_volume [63.2574] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.4080 1.0 Mo Mo1 1 0.5000 0.5000 0.4816 1.0 N N2 2 0.0000 0.5000 0.4164 1.0 N N3 1 0.5000 0.5000 0.9370 1.0 ]
Perov-5	11303	ZnIrO2F	data_[Zn1Ir1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1065] _cell_length_b [4.1065] _cell_length_c [4.1065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnIrO2F] _chemical_formula_sum '[Zn1 Ir1 O2 F1]' _cell_volume [69.2513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.1631 1.0 Ir Ir1 1 0.5000 0.5000 0.5220 1.0 O O2 1 0.5000 0.0000 0.4151 1.0 O O3 1 0.5000 0.5000 0.0115 1.0 F F4 1 0.0000 0.5000 0.4503 1.0 ]
Perov-5	4630	LaInNOF	data_[La1In1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2913] _cell_length_b [4.2913] _cell_length_c [4.2913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaInNOF] _chemical_formula_sum '[La1 In1 N1 O1 F1]' _cell_volume [79.0247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 In In1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	2039	BiIrNO2	data_[Bi1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0438] _cell_length_b [4.0438] _cell_length_c [4.0438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BiIrNO2] _chemical_formula_sum '[Bi1 Ir1 N1 O2]' _cell_volume [66.1252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.0000 0.0000 0.0728 1.0 Ir Ir1 1 0.5000 0.5000 0.4802 1.0 N N2 1 0.0000 0.5000 0.4214 1.0 O O3 1 0.5000 0.0000 0.3945 1.0 O O4 1 0.5000 0.5000 0.9720 1.0 ]
Perov-5	17335	NaOsN3	data_[Na1Os1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9109] _cell_length_b [3.9109] _cell_length_c [3.9109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaOsN3] _chemical_formula_sum '[Na1 Os1 N3]' _cell_volume [59.8176] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1.0 Os Os1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	17479	HgWN3	data_[Hg1W1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0640] _cell_length_b [4.0640] _cell_length_c [4.0640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgWN3] _chemical_formula_sum '[Hg1 W1 N3]' _cell_volume [67.1214] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	18240	CuTeN3	data_[Cu1Te1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9637] _cell_length_b [3.9637] _cell_length_c [3.9637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuTeN3] _chemical_formula_sum '[Cu1 Te1 N3]' _cell_volume [62.2722] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1.0 Te Te1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	17087	MgTaN3	data_[Mg1Ta1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0950] _cell_length_b [4.0950] _cell_length_c [4.0950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgTaN3] _chemical_formula_sum '[Mg1 Ta1 N3]' _cell_volume [68.6671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1.0 Ta Ta1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	1586	NiAsNO2	data_[Ni1As1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7033] _cell_length_b [3.7033] _cell_length_c [3.7033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiAsNO2] _chemical_formula_sum '[Ni1 As1 N1 O2]' _cell_volume [50.7866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1.0 As As1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	6364	CdTeN2O	data_[Cd1Te1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1957] _cell_length_b [4.1957] _cell_length_c [4.1957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CdTeN2O] _chemical_formula_sum '[Cd1 Te1 N2 O1]' _cell_volume [73.8630] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.1449 1.0 Te Te1 1 0.0000 0.0000 0.5166 1.0 N N2 2 0.0000 0.5000 0.2946 1.0 O O3 1 0.5000 0.5000 0.6610 1.0 ]
Perov-5	18786	MnMoN3	data_[Mn1Mo1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0295] _cell_length_b [4.0295] _cell_length_c [4.0295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnMoN3] _chemical_formula_sum '[Mn1 Mo1 N3]' _cell_volume [65.4264] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.2596 1.0 Mo Mo1 1 0.5000 0.5000 0.4711 1.0 N N2 2 0.0000 0.5000 0.3554 1.0 N N3 1 0.5000 0.5000 0.9084 1.0 ]
Perov-5	4520	NaWNOF	data_[Na1W1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0614] _cell_length_b [4.0614] _cell_length_c [4.0614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaWNOF] _chemical_formula_sum '[Na1 W1 N1 O1 F1]' _cell_volume [66.9923] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	9244	MoPtSO2	data_[Mo1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3695] _cell_length_b [4.3695] _cell_length_c [4.3695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MoPtSO2] _chemical_formula_sum '[Mo1 Pt1 S1 O2]' _cell_volume [83.4225] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.1278 1.0 Pt Pt1 1 0.5000 0.5000 0.5046 1.0 S S2 1 0.0000 0.5000 0.3732 1.0 O O3 1 0.5000 0.0000 0.3525 1.0 O O4 1 0.5000 0.5000 0.9790 1.0 ]
Perov-5	11617	LaBO2F	data_[La1B1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6936] _cell_length_b [4.6936] _cell_length_c [4.6936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaBO2F] _chemical_formula_sum '[La1 B1 O2 F1]' _cell_volume [103.3986] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1.0 B B1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	1912	SrCoNO2	data_[Sr1Co1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8659] _cell_length_b [3.8659] _cell_length_c [3.8659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCoNO2] _chemical_formula_sum '[Sr1 Co1 N1 O2]' _cell_volume [57.7776] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	17862	HfAlN3	data_[Hf1Al1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1754] _cell_length_b [4.1754] _cell_length_c [4.1754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfAlN3] _chemical_formula_sum '[Hf1 Al1 N3]' _cell_volume [72.7957] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	4948	AgSnNOF	data_[Ag1Sn1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2220] _cell_length_b [4.2220] _cell_length_c [4.2220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AgSnNOF] _chemical_formula_sum '[Ag1 Sn1 N1 O1 F1]' _cell_volume [75.2558] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.0000 1.0 Sn Sn1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	4397	YAuNOF	data_[Y1Au1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.5049] _cell_length_b [4.5049] _cell_length_c [4.5049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YAuNOF] _chemical_formula_sum '[Y1 Au1 N1 O1 F1]' _cell_volume [91.4239] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	424	LiIrNO2	data_[Li1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9125] _cell_length_b [3.9125] _cell_length_c [3.9125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiIrNO2] _chemical_formula_sum '[Li1 Ir1 N1 O2]' _cell_volume [59.8907] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Ir Ir1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	9948	RuWSO2	data_[Ru1W1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2208] _cell_length_b [4.2208] _cell_length_c [4.2208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RuWSO2] _chemical_formula_sum '[Ru1 W1 S1 O2]' _cell_volume [75.1943] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 1 0.5000 0.5000 0.5610 1.0 W W1 1 0.0000 0.0000 0.1467 1.0 S S2 1 0.0000 0.5000 0.4093 1.0 O O3 1 0.5000 0.0000 0.3743 1.0 O O4 1 0.5000 0.5000 0.0230 1.0 ]
Perov-5	6026	NiOsN2O	data_[Ni1Os1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8864] _cell_length_b [3.8864] _cell_length_c [3.8864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiOsN2O] _chemical_formula_sum '[Ni1 Os1 N2 O1]' _cell_volume [58.7007] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1.0 Os Os1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	7978	CaLaN2O	data_[Ca1La1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3893] _cell_length_b [4.3893] _cell_length_c [4.3893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaLaN2O] _chemical_formula_sum '[Ca1 La1 N2 O1]' _cell_volume [84.5631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.4070 1.0 La La1 1 0.0000 0.0000 0.9657 1.0 N N2 2 0.0000 0.5000 0.2713 1.0 O O3 1 0.5000 0.5000 0.9059 1.0 ]
Perov-5	13231	Ti2O2F	data_[Ti2O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9145] _cell_length_b [3.9145] _cell_length_c [3.9145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2O2F] _chemical_formula_sum '[Ti2 O2 F1]' _cell_volume [59.9851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1.0 Ti Ti1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	11751	CaTiO2F	data_[Ca1Ti1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3006] _cell_length_b [4.3006] _cell_length_c [4.3006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTiO2F] _chemical_formula_sum '[Ca1 Ti1 O2 F1]' _cell_volume [79.5415] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 Ti Ti1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	10168	AgBSO2	data_[Ag1B1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9095] _cell_length_b [3.9095] _cell_length_c [3.9095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AgBSO2] _chemical_formula_sum '[Ag1 B1 S1 O2]' _cell_volume [59.7543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.9717 1.0 B B1 1 0.5000 0.5000 0.6238 1.0 S S2 1 0.0000 0.5000 0.4024 1.0 O O3 1 0.5000 0.0000 0.5406 1.0 O O4 1 0.5000 0.5000 0.9702 1.0 ]
Perov-5	8064	CsKN2O	data_[Cs1K1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0123] _cell_length_b [5.0123] _cell_length_c [5.0123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsKN2O] _chemical_formula_sum '[Cs1 K1 N2 O1]' _cell_volume [125.9218] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 K K1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	5764	GeOsN2O	data_[Ge1Os1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9256] _cell_length_b [3.9256] _cell_length_c [3.9256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GeOsN2O] _chemical_formula_sum '[Ge1 Os1 N2 O1]' _cell_volume [60.4937] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.0000 0.0000 0.0000 1.0 Os Os1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	613	AlBNO2	data_[Al1B1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4816] _cell_length_b [3.4816] _cell_length_c [3.4816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlBNO2] _chemical_formula_sum '[Al1 B1 N1 O2]' _cell_volume [42.2015] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.1819 1.0 B B1 1 0.5000 0.5000 0.5359 1.0 N N2 1 0.0000 0.5000 0.4292 1.0 O O3 1 0.5000 0.0000 0.4247 1.0 O O4 1 0.5000 0.5000 0.9428 1.0 ]
Perov-5	3215	ScFeNOF	data_[Sc1Fe1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1246] _cell_length_b [4.1246] _cell_length_c [4.1246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScFeNOF] _chemical_formula_sum '[Sc1 Fe1 N1 O1 F1]' _cell_volume [70.1683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	8805	OsWSO2	data_[Os1W1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2964] _cell_length_b [4.2964] _cell_length_c [4.2964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [OsWSO2] _chemical_formula_sum '[Os1 W1 S1 O2]' _cell_volume [79.3050] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.5000 0.5000 0.5463 1.0 W W1 1 0.0000 0.0000 0.1649 1.0 S S2 1 0.0000 0.5000 0.4252 1.0 O O3 1 0.5000 0.0000 0.3948 1.0 O O4 1 0.5000 0.5000 0.0122 1.0 ]
Perov-5	9552	GaGeSO2	data_[Ga1Ge1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1934] _cell_length_b [4.1934] _cell_length_c [4.1934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GaGeSO2] _chemical_formula_sum '[Ga1 Ge1 S1 O2]' _cell_volume [73.7397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.8809 1.0 Ge Ge1 1 0.5000 0.5000 0.5514 1.0 S S2 1 0.0000 0.5000 0.2904 1.0 O O3 1 0.5000 0.0000 0.6095 1.0 O O4 1 0.5000 0.5000 0.9756 1.0 ]
Perov-5	6770	GeWN2O	data_[Ge1W1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8264] _cell_length_b [3.8264] _cell_length_c [3.8264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GeWN2O] _chemical_formula_sum '[Ge1 W1 N2 O1]' _cell_volume [56.0249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.5000 0.5000 0.5197 1.0 W W1 1 0.0000 0.0000 0.1580 1.0 N N2 2 0.0000 0.5000 0.4190 1.0 O O3 1 0.5000 0.5000 0.9914 1.0 ]
Perov-5	16595	CsAlN3	data_[Cs1Al1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1869] _cell_length_b [4.1869] _cell_length_c [4.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsAlN3] _chemical_formula_sum '[Cs1 Al1 N3]' _cell_volume [73.3974] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	9748	MgBeSO2	data_[Mg1Be1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9748] _cell_length_b [3.9748] _cell_length_c [3.9748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgBeSO2] _chemical_formula_sum '[Mg1 Be1 S1 O2]' _cell_volume [62.7961] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5442 1.0 Be Be1 1 0.0000 0.0000 0.3261 1.0 S S2 1 0.0000 0.5000 0.1121 1.0 O O3 1 0.5000 0.0000 0.4762 1.0 O O4 1 0.5000 0.5000 0.0291 1.0 ]
Perov-5	12522	NbCdO2F	data_[Nb1Cd1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1990] _cell_length_b [4.1990] _cell_length_c [4.1990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbCdO2F] _chemical_formula_sum '[Nb1 Cd1 O2 F1]' _cell_volume [74.0327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	12168	SnBiO2F	data_[Sn1Bi1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3604] _cell_length_b [4.3604] _cell_length_c [4.3604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnBiO2F] _chemical_formula_sum '[Sn1 Bi1 O2 F1]' _cell_volume [82.9040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5000 1.0 Bi Bi1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

11588

HfRhO2F

data_[Hf1Rh1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1756] _cell_length_b [4.1756] _cell_length_c [4.1756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfRhO2F] _chemical_formula_sum '[Hf1 Rh1 O2 F1]' _cell_volume [72.8047] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1.0 Rh Rh1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

10364

CrPbSO2

data_[Cr1Pb1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3011] _cell_length_b [4.3011] _cell_length_c [4.3011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrPbSO2] _chemical_formula_sum '[Cr1 Pb1 S1 O2]' _cell_volume [79.5664] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5794 1.0 Pb Pb1 1 0.0000 0.0000 0.9508 1.0 S S2 1 0.0000 0.5000 0.4011 1.0 O O3 1 0.5000 0.0000 0.5778 1.0 O O4 1 0.5000 0.5000 0.9939 1.0 ]

Perov-5

339

CdFeNO2

data_[Cd1Fe1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8064] _cell_length_b [3.8064] _cell_length_c [3.8064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdFeNO2] _chemical_formula_sum '[Cd1 Fe1 N1 O2]' _cell_volume [55.1500] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1.0 Fe Fe1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

14911

SnPtO3

data_[Sn1Pt1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0827] _cell_length_b [4.0827] _cell_length_c [4.0827] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SnPtO3] _chemical_formula_sum '[Sn1 Pt1 O3]' _cell_volume [68.0502] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5195 1.0 Pt Pt1 1 0.0000 0.0000 0.0266 1.0 O O2 2 0.0000 0.5000 0.5047 1.0 O O3 1 0.5000 0.5000 0.0169 1.0 ]

Perov-5

1742

TlRuNO2

data_[Tl1Ru1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0116] _cell_length_b [4.0116] _cell_length_c [4.0116] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlRuNO2] _chemical_formula_sum '[Tl1 Ru1 N1 O2]' _cell_volume [64.5589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

251

MgFeNO2

data_[Mg1Fe1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8546] _cell_length_b [3.8546] _cell_length_c [3.8546] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgFeNO2] _chemical_formula_sum '[Mg1 Fe1 N1 O2]' _cell_volume [57.2696] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5697 1.0 Fe Fe1 1 0.0000 0.0000 0.2717 1.0 N N2 1 0.0000 0.5000 0.1792 1.0 O O3 1 0.5000 0.0000 0.4873 1.0 O O4 1 0.5000 0.5000 0.0606 1.0 ]

Perov-5

3478

ZrCoNOF

data_[Zr1Co1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.7791] _cell_length_b [3.7791] _cell_length_c [3.7791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrCoNOF] _chemical_formula_sum '[Zr1 Co1 N1 O1 F1]' _cell_volume [53.9729] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

17341

MoIrN3

data_[Mo1Ir1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9385] _cell_length_b [3.9385] _cell_length_c [3.9385] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MoIrN3] _chemical_formula_sum '[Mo1 Ir1 N3]' _cell_volume [61.0945] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.1547 1.0 Ir Ir1 1 0.5000 0.5000 0.5424 1.0 N N2 2 0.0000 0.5000 0.3955 1.0 N N3 1 0.5000 0.5000 0.0101 1.0 ]

Perov-5

675

InGeNO2

data_[In1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2415] _cell_length_b [4.2415] _cell_length_c [4.2415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [InGeNO2] _chemical_formula_sum '[In1 Ge1 N1 O2]' _cell_volume [76.3056] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.5000 0.5000 0.5011 1.0 Ge Ge1 1 0.0000 0.0000 0.2384 1.0 N N2 1 0.0000 0.5000 0.3179 1.0 O O3 1 0.5000 0.0000 0.4056 1.0 O O4 1 0.5000 0.5000 0.9822 1.0 ]

Perov-5

1512

TaZnNO2

data_[Ta1Zn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0956] _cell_length_b [4.0956] _cell_length_c [4.0956] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaZnNO2] _chemical_formula_sum '[Ta1 Zn1 N1 O2]' _cell_volume [68.7006] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.6554 1.0 Zn Zn1 1 0.0000 0.0000 0.4142 1.0 N N2 1 0.0000 0.5000 0.5458 1.0 O O3 1 0.5000 0.0000 0.6212 1.0 O O4 1 0.5000 0.5000 0.1201 1.0 ]

Perov-5

2403

Cd2NO2

data_[Cd2N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2205] _cell_length_b [4.2205] _cell_length_c [4.2205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Cd2NO2] _chemical_formula_sum '[Cd2 N1 O2]' _cell_volume [75.1787] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.0000 1.0 Cd Cd1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

10474

CrInSO2

data_[Cr1In1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2041] _cell_length_b [4.2041] _cell_length_c [4.2041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrInSO2] _chemical_formula_sum '[Cr1 In1 S1 O2]' _cell_volume [74.3037] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5685 1.0 In In1 1 0.0000 0.0000 0.9178 1.0 S S2 1 0.0000 0.5000 0.3530 1.0 O O3 1 0.5000 0.0000 0.6112 1.0 O O4 1 0.5000 0.5000 0.9966 1.0 ]

Perov-5

9557

MnAuSO2

data_[Mn1Au1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4788] _cell_length_b [4.4788] _cell_length_c [4.4788] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnAuSO2] _chemical_formula_sum '[Mn1 Au1 S1 O2]' _cell_volume [89.8438] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.2590 1.0 Au Au1 1 0.5000 0.5000 0.5431 1.0 S S2 1 0.0000 0.5000 0.3074 1.0 O O3 1 0.5000 0.0000 0.4164 1.0 O O4 1 0.5000 0.5000 0.0199 1.0 ]

Perov-5

16783

CdReN3

data_[Cd1Re1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0879] _cell_length_b [4.0879] _cell_length_c [4.0879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CdReN3] _chemical_formula_sum '[Cd1 Re1 N3]' _cell_volume [68.3128] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

18141

KSnN3

data_[K1Sn1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5001] _cell_length_b [4.5001] _cell_length_c [4.5001] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KSnN3] _chemical_formula_sum '[K1 Sn1 N3]' _cell_volume [91.1285] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1.0 Sn Sn1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

1305

LiMnNO2

data_[Li1Mn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7534] _cell_length_b [3.7534] _cell_length_c [3.7534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiMnNO2] _chemical_formula_sum '[Li1 Mn1 N1 O2]' _cell_volume [52.8784] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.1356 1.0 Mn Mn1 1 0.5000 0.5000 0.5134 1.0 N N2 1 0.0000 0.5000 0.4674 1.0 O O3 1 0.5000 0.0000 0.3991 1.0 O O4 1 0.5000 0.5000 0.9709 1.0 ]

Perov-5

6883

TeRhN2O

data_[Te1Rh1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9547] _cell_length_b [3.9547] _cell_length_c [3.9547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TeRhN2O] _chemical_formula_sum '[Te1 Rh1 N2 O1]' _cell_volume [61.8512] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Te Te0 1 0.5000 0.5000 0.5000 1.0 Rh Rh1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

40

RbAuNO2

data_[Rb1Au1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2318] _cell_length_b [4.2318] _cell_length_c [4.2318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RbAuNO2] _chemical_formula_sum '[Rb1 Au1 N1 O2]' _cell_volume [75.7860] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.0000 0.0000 0.9986 1.0 Au Au1 1 0.5000 0.5000 0.5538 1.0 N N2 1 0.0000 0.5000 0.4703 1.0 O O3 1 0.5000 0.0000 0.4607 1.0 O O4 1 0.5000 0.5000 0.0249 1.0 ]

Perov-5

4257

CuAuNOF

data_[Cu1Au1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9834] _cell_length_b [3.9834] _cell_length_c [3.9834] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CuAuNOF] _chemical_formula_sum '[Cu1 Au1 N1 O1 F1]' _cell_volume [63.2050] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

14789

ScAuO3

data_[Sc1Au1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2051] _cell_length_b [4.2051] _cell_length_c [4.2051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScAuO3] _chemical_formula_sum '[Sc1 Au1 O3]' _cell_volume [74.3605] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.2295 1.0 Au Au1 1 0.5000 0.5000 0.5079 1.0 O O2 2 0.0000 0.5000 0.4151 1.0 O O3 1 0.5000 0.5000 0.0032 1.0 ]

Perov-5

18472

ScNbN3

data_[Sc1Nb1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Nb 1.6000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1200] _cell_length_b [4.1200] _cell_length_c [4.1200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ScNbN3] _chemical_formula_sum '[Sc1 Nb1 N3]' _cell_volume [69.9336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.1938 1.0 Nb Nb1 1 0.5000 0.5000 0.4959 1.0 N N2 2 0.0000 0.5000 0.3994 1.0 N N3 1 0.5000 0.5000 0.9620 1.0 ]

Perov-5

7507

TaPdN2O

data_[Ta1Pd1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1487] _cell_length_b [4.1487] _cell_length_c [4.1487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaPdN2O] _chemical_formula_sum '[Ta1 Pd1 N2 O1]' _cell_volume [71.4071] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.5000 0.5000 0.4670 1.0 Pd Pd1 1 0.0000 0.0000 0.3240 1.0 N N2 2 0.0000 0.5000 0.3917 1.0 O O3 1 0.5000 0.5000 0.9291 1.0 ]

Perov-5

6020

OsWN2O

data_[Os1W1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9852] _cell_length_b [3.9852] _cell_length_c [3.9852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [OsWN2O] _chemical_formula_sum '[Os1 W1 N2 O1]' _cell_volume [63.2940] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

18

ScBeNO2

data_[Sc1Be1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0428] _cell_length_b [4.0428] _cell_length_c [4.0428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScBeNO2] _chemical_formula_sum '[Sc1 Be1 N1 O2]' _cell_volume [66.0788] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Be Be1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

11851

ZnPdO2F

data_[Zn1Pd1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8989] _cell_length_b [3.8989] _cell_length_c [3.8989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnPdO2F] _chemical_formula_sum '[Zn1 Pd1 O2 F1]' _cell_volume [59.2685] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Pd Pd1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

11846

TiWO2F

data_[Ti1W1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1112] _cell_length_b [4.1112] _cell_length_c [4.1112] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiWO2F] _chemical_formula_sum '[Ti1 W1 O2 F1]' _cell_volume [69.4861] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

17912

SrGeN3

data_[Sr1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3072] _cell_length_b [4.3072] _cell_length_c [4.3072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrGeN3] _chemical_formula_sum '[Sr1 Ge1 N3]' _cell_volume [79.9047] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.6006 1.0 Ge Ge1 1 0.0000 0.0000 0.1114 1.0 N N2 2 0.0000 0.5000 0.1417 1.0 N N3 1 0.5000 0.5000 0.1001 1.0 ]

Perov-5

14352

SbRuO3

data_[Sb1Ru1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0721] _cell_length_b [4.0721] _cell_length_c [4.0721] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SbRuO3] _chemical_formula_sum '[Sb1 Ru1 O3]' _cell_volume [67.5241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

7457

MnIrN2O

data_[Mn1Ir1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8008] _cell_length_b [3.8008] _cell_length_c [3.8008] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnIrN2O] _chemical_formula_sum '[Mn1 Ir1 N2 O1]' _cell_volume [54.9045] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.4773 1.0 Ir Ir1 1 0.0000 0.0000 0.8296 1.0 N N2 2 0.0000 0.5000 0.5817 1.0 O O3 1 0.5000 0.5000 0.0235 1.0 ]

Perov-5

11784

LaTiO2F

data_[La1Ti1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6863] _cell_length_b [4.6863] _cell_length_c [4.6863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaTiO2F] _chemical_formula_sum '[La1 Ti1 O2 F1]' _cell_volume [102.9163] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1.0 Ti Ti1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

7128

TlFeN2O

data_[Tl1Fe1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2282] _cell_length_b [4.2282] _cell_length_c [4.2282] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlFeN2O] _chemical_formula_sum '[Tl1 Fe1 N2 O1]' _cell_volume [75.5918] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.5000 0.5000 0.5000 1.0 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

14871

ReNiO3

data_[Re1Ni1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8701] _cell_length_b [3.8701] _cell_length_c [3.8701] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ReNiO3] _chemical_formula_sum '[Re1 Ni1 O3]' _cell_volume [57.9665] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0000 1.0 Ni Ni1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

8215

LaZrSO2

data_[La1Zr1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.9014] _cell_length_b [4.9014] _cell_length_c [4.9014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LaZrSO2] _chemical_formula_sum '[La1 Zr1 S1 O2]' _cell_volume [117.7532] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5417 1.0 Zr Zr1 1 0.0000 0.0000 0.2698 1.0 S S2 1 0.0000 0.5000 0.2532 1.0 O O3 1 0.5000 0.0000 0.3830 1.0 O O4 1 0.5000 0.5000 0.9775 1.0 ]

Perov-5

1870

InGaNO2

data_[In1Ga1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9118] _cell_length_b [3.9118] _cell_length_c [3.9118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InGaNO2] _chemical_formula_sum '[In1 Ga1 N1 O2]' _cell_volume [59.8607] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1.0 Ga Ga1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

15019

VSiO3

data_[V1Si1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8403] _cell_length_b [3.8403] _cell_length_c [3.8403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VSiO3] _chemical_formula_sum '[V1 Si1 O3]' _cell_volume [56.6379] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 Si Si1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

7927

BeCrN2O

data_[Be1Cr1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5308] _cell_length_b [3.5308] _cell_length_c [3.5308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeCrN2O] _chemical_formula_sum '[Be1 Cr1 N2 O1]' _cell_volume [44.0164] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.5000 0.5000 0.6652 1.0 Cr Cr1 1 0.0000 0.0000 0.3395 1.0 N N2 2 0.0000 0.5000 0.6164 1.0 O O3 1 0.5000 0.5000 0.1293 1.0 ]

Perov-5

16099

TaBiO3

data_[Ta1Bi1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3585] _cell_length_b [4.3585] _cell_length_c [4.3585] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaBiO3] _chemical_formula_sum '[Ta1 Bi1 O3]' _cell_volume [82.7954] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 1 0.0000 0.0000 0.2831 1.0 Bi Bi1 1 0.5000 0.5000 0.5988 1.0 O O2 2 0.0000 0.5000 0.3665 1.0 O O3 1 0.5000 0.5000 0.0741 1.0 ]

Perov-5

16479

KCrN3

data_[K1Cr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3204] _cell_length_b [4.3204] _cell_length_c [4.3204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KCrN3] _chemical_formula_sum '[K1 Cr1 N3]' _cell_volume [80.6414] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.0000 0.0000 0.0000 1.0 Cr Cr1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

9991

HfZrSO2

data_[Hf1Zr1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5382] _cell_length_b [4.5382] _cell_length_c [4.5382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HfZrSO2] _chemical_formula_sum '[Hf1 Zr1 S1 O2]' _cell_volume [93.4685] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.0000 0.0000 0.6150 1.0 Zr Zr1 1 0.5000 0.5000 0.7141 1.0 S S2 1 0.0000 0.5000 0.4332 1.0 O O3 1 0.5000 0.0000 0.6608 1.0 O O4 1 0.5000 0.5000 0.1342 1.0 ]

Perov-5

13081

ScVO2F

data_[Sc1V1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0015] _cell_length_b [4.0015] _cell_length_c [4.0015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScVO2F] _chemical_formula_sum '[Sc1 V1 O2 F1]' _cell_volume [64.0703] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1.0 V V1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

5818

BiTeN2O

data_[Bi1Te1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3526] _cell_length_b [4.3526] _cell_length_c [4.3526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BiTeN2O] _chemical_formula_sum '[Bi1 Te1 N2 O1]' _cell_volume [82.4617] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.5000 0.5000 0.5539 1.0 Te Te1 1 0.0000 0.0000 0.2056 1.0 N N2 2 0.0000 0.5000 0.4102 1.0 O O3 1 0.5000 0.5000 0.0245 1.0 ]

Perov-5

18523

CaInN3

data_[Ca1In1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3314] _cell_length_b [4.3314] _cell_length_c [4.3314] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaInN3] _chemical_formula_sum '[Ca1 In1 N3]' _cell_volume [81.2589] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 In In1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

16154

TiAsO3

data_[Ti1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9428] _cell_length_b [3.9428] _cell_length_c [3.9428] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiAsO3] _chemical_formula_sum '[Ti1 As1 O3]' _cell_volume [61.2947] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.5725 1.0 As As1 1 0.0000 0.0000 0.2294 1.0 O O2 2 0.0000 0.5000 0.4601 1.0 O O3 1 0.5000 0.5000 0.0152 1.0 ]

Perov-5

15594

ZrAsO3

data_[Zr1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9499] _cell_length_b [3.9499] _cell_length_c [3.9499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ZrAsO3] _chemical_formula_sum '[Zr1 As1 O3]' _cell_volume [61.6239] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 1 0.5000 0.5000 0.5000 1.0 As As1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

3014

SrRuNOF

data_[Sr1Ru1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.7863] _cell_length_b [4.7863] _cell_length_c [4.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrRuNOF] _chemical_formula_sum '[Sr1 Ru1 N1 O1 F1]' _cell_volume [109.6486] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Ru Ru1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

8088

SrRuN2O

data_[Sr1Ru1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9965] _cell_length_b [3.9965] _cell_length_c [3.9965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrRuN2O] _chemical_formula_sum '[Sr1 Ru1 N2 O1]' _cell_volume [63.8309] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

15944

GaPdO3

data_[Ga1Pd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0192] _cell_length_b [4.0192] _cell_length_c [4.0192] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GaPdO3] _chemical_formula_sum '[Ga1 Pd1 O3]' _cell_volume [64.9249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.2112 1.0 Pd Pd1 1 0.5000 0.5000 0.4979 1.0 O O2 2 0.0000 0.5000 0.4096 1.0 O O3 1 0.5000 0.5000 0.9891 1.0 ]

Perov-5

3965

SrRhNOF

data_[Sr1Rh1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.6758] _cell_length_b [4.6758] _cell_length_c [4.6758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrRhNOF] _chemical_formula_sum '[Sr1 Rh1 N1 O1 F1]' _cell_volume [102.2282] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Rh Rh1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

937

BaScNO2

data_[Ba1Sc1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.2642] _cell_length_b [4.2642] _cell_length_c [4.2642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BaScNO2] _chemical_formula_sum '[Ba1 Sc1 N1 O2]' _cell_volume [77.5392] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1.0 Sc Sc1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

678

InTeNO2

data_[In1Te1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1257] _cell_length_b [4.1257] _cell_length_c [4.1257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InTeNO2] _chemical_formula_sum '[In1 Te1 N1 O2]' _cell_volume [70.2236] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 1 0.0000 0.0000 0.0000 1.0 Te Te1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

4251

TiReNOF

data_[Ti1Re1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9698] _cell_length_b [3.9698] _cell_length_c [3.9698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiReNOF] _chemical_formula_sum '[Ti1 Re1 N1 O1 F1]' _cell_volume [62.5609] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.8348 1.0 Re Re1 1 0.5000 0.5000 0.6141 1.0 N N2 1 0.5000 0.0000 0.6081 1.0 O O3 1 0.5000 0.5000 0.0724 1.0 F F4 1 0.0000 0.5000 0.2924 1.0 ]

Perov-5

13392

ZnReO2F

data_[Zn1Re1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9828] _cell_length_b [3.9828] _cell_length_c [3.9828] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnReO2F] _chemical_formula_sum '[Zn1 Re1 O2 F1]' _cell_volume [63.1756] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.5000 1.0 Re Re1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

4291

NiBNOF

data_[Ni1B1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.8084] _cell_length_b [3.8084] _cell_length_c [3.8084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NiBNOF] _chemical_formula_sum '[Ni1 B1 N1 O1 F1]' _cell_volume [55.2361] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.5000 0.5000 0.5000 1.0 B B1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

355

SrMgNO2

data_[Sr1Mg1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1005] _cell_length_b [4.1005] _cell_length_c [4.1005] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrMgNO2] _chemical_formula_sum '[Sr1 Mg1 N1 O2]' _cell_volume [68.9469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Mg Mg1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

8129

RbZrSO2

data_[Rb1Zr1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.7607] _cell_length_b [4.7607] _cell_length_c [4.7607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbZrSO2] _chemical_formula_sum '[Rb1 Zr1 S1 O2]' _cell_volume [107.8971] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 1 0.0000 0.0000 0.0000 1.0 S S2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

13257

YScO2F

data_[Y1Sc1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Sc 1.3600 1.6000 0.8850 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3506] _cell_length_b [4.3506] _cell_length_c [4.3506] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YScO2F] _chemical_formula_sum '[Y1 Sc1 O2 F1]' _cell_volume [82.3457] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Sc Sc1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

11649

BeCuO2F

data_[Be1Cu1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8080] _cell_length_b [3.8080] _cell_length_c [3.8080] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeCuO2F] _chemical_formula_sum '[Be1 Cu1 O2 F1]' _cell_volume [55.2177] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

8221

ScInSO2

data_[Sc1In1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3756] _cell_length_b [4.3756] _cell_length_c [4.3756] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScInSO2] _chemical_formula_sum '[Sc1 In1 S1 O2]' _cell_volume [83.7731] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5874 1.0 In In1 1 0.0000 0.0000 0.9441 1.0 S S2 1 0.0000 0.5000 0.3247 1.0 O O3 1 0.5000 0.0000 0.6509 1.0 O O4 1 0.5000 0.5000 0.0192 1.0 ]

Perov-5

14444

CrMoO3

data_[Cr1Mo1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9547] _cell_length_b [3.9547] _cell_length_c [3.9547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CrMoO3] _chemical_formula_sum '[Cr1 Mo1 O3]' _cell_volume [61.8518] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5000 1.0 Mo Mo1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

11955

ReBO2F

data_[Re1B1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.6983] _cell_length_b [3.6983] _cell_length_c [3.6983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ReBO2F] _chemical_formula_sum '[Re1 B1 O2 F1]' _cell_volume [50.5817] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Re Re0 1 0.0000 0.0000 0.0269 1.0 B B1 1 0.5000 0.5000 0.5832 1.0 O O2 1 0.5000 0.0000 0.4634 1.0 O O3 1 0.5000 0.5000 0.9597 1.0 F F4 1 0.0000 0.5000 0.4761 1.0 ]

Perov-5

7441

HfCuN2O

data_[Hf1Cu1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cu 1.9000 1.3500 0.8200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2235] _cell_length_b [4.2235] _cell_length_c [4.2235] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfCuN2O] _chemical_formula_sum '[Hf1 Cu1 N2 O1]' _cell_volume [75.3369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.4167 1.0 Cu Cu1 1 0.0000 0.0000 0.3400 1.0 N N2 2 0.0000 0.5000 0.3563 1.0 O O3 1 0.5000 0.5000 0.8963 1.0 ]

Perov-5

10020

VPtSO2

data_[V1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3419] _cell_length_b [4.3419] _cell_length_c [4.3419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VPtSO2] _chemical_formula_sum '[V1 Pt1 S1 O2]' _cell_volume [81.8560] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.1647 1.0 Pt Pt1 1 0.5000 0.5000 0.5334 1.0 S S2 1 0.0000 0.5000 0.4015 1.0 O O3 1 0.5000 0.0000 0.3979 1.0 O O4 1 0.5000 0.5000 0.0059 1.0 ]

Perov-5

9103

MnCoSO2

data_[Mn1Co1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0757] _cell_length_b [4.0757] _cell_length_c [4.0757] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MnCoSO2] _chemical_formula_sum '[Mn1 Co1 S1 O2]' _cell_volume [67.7008] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.5000 0.5000 0.5541 1.0 Co Co1 1 0.0000 0.0000 0.7080 1.0 S S2 1 0.0000 0.5000 0.9855 1.0 O O3 1 0.5000 0.0000 0.5643 1.0 O O4 1 0.5000 0.5000 0.0624 1.0 ]

Perov-5

11163

YIrO2F

data_[Y1Ir1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3503] _cell_length_b [4.3503] _cell_length_c [4.3503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YIrO2F] _chemical_formula_sum '[Y1 Ir1 O2 F1]' _cell_volume [82.3284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Ir Ir1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

18584

BeMoN3

data_[Be1Mo1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9845] _cell_length_b [3.9845] _cell_length_c [3.9845] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeMoN3] _chemical_formula_sum '[Be1 Mo1 N3]' _cell_volume [63.2574] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 1 0.0000 0.0000 0.4080 1.0 Mo Mo1 1 0.5000 0.5000 0.4816 1.0 N N2 2 0.0000 0.5000 0.4164 1.0 N N3 1 0.5000 0.5000 0.9370 1.0 ]

Perov-5

11303

ZnIrO2F

data_[Zn1Ir1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Ir 2.2000 1.3500 0.7650 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1065] _cell_length_b [4.1065] _cell_length_c [4.1065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ZnIrO2F] _chemical_formula_sum '[Zn1 Ir1 O2 F1]' _cell_volume [69.2513] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.0000 0.0000 0.1631 1.0 Ir Ir1 1 0.5000 0.5000 0.5220 1.0 O O2 1 0.5000 0.0000 0.4151 1.0 O O3 1 0.5000 0.5000 0.0115 1.0 F F4 1 0.0000 0.5000 0.4503 1.0 ]

Perov-5

4630

LaInNOF

data_[La1In1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2913] _cell_length_b [4.2913] _cell_length_c [4.2913] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LaInNOF] _chemical_formula_sum '[La1 In1 N1 O1 F1]' _cell_volume [79.0247] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.0000 0.0000 0.0000 1.0 In In1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

2039

BiIrNO2

data_[Bi1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0438] _cell_length_b [4.0438] _cell_length_c [4.0438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BiIrNO2] _chemical_formula_sum '[Bi1 Ir1 N1 O2]' _cell_volume [66.1252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Bi Bi0 1 0.0000 0.0000 0.0728 1.0 Ir Ir1 1 0.5000 0.5000 0.4802 1.0 N N2 1 0.0000 0.5000 0.4214 1.0 O O3 1 0.5000 0.0000 0.3945 1.0 O O4 1 0.5000 0.5000 0.9720 1.0 ]

Perov-5

17335

NaOsN3

data_[Na1Os1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9109] _cell_length_b [3.9109] _cell_length_c [3.9109] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaOsN3] _chemical_formula_sum '[Na1 Os1 N3]' _cell_volume [59.8176] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.5000 0.5000 0.5000 1.0 Os Os1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

17479

HgWN3

data_[Hg1W1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0640] _cell_length_b [4.0640] _cell_length_c [4.0640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HgWN3] _chemical_formula_sum '[Hg1 W1 N3]' _cell_volume [67.1214] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

18240

CuTeN3

data_[Cu1Te1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9637] _cell_length_b [3.9637] _cell_length_c [3.9637] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuTeN3] _chemical_formula_sum '[Cu1 Te1 N3]' _cell_volume [62.2722] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 1 0.0000 0.0000 0.0000 1.0 Te Te1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

17087

MgTaN3

data_[Mg1Ta1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0950] _cell_length_b [4.0950] _cell_length_c [4.0950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgTaN3] _chemical_formula_sum '[Mg1 Ta1 N3]' _cell_volume [68.6671] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5000 1.0 Ta Ta1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

1586

NiAsNO2

data_[Ni1As1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.7033] _cell_length_b [3.7033] _cell_length_c [3.7033] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiAsNO2] _chemical_formula_sum '[Ni1 As1 N1 O2]' _cell_volume [50.7866] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1.0 As As1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

6364

CdTeN2O

data_[Cd1Te1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1957] _cell_length_b [4.1957] _cell_length_c [4.1957] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CdTeN2O] _chemical_formula_sum '[Cd1 Te1 N2 O1]' _cell_volume [73.8630] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.5000 0.5000 0.1449 1.0 Te Te1 1 0.0000 0.0000 0.5166 1.0 N N2 2 0.0000 0.5000 0.2946 1.0 O O3 1 0.5000 0.5000 0.6610 1.0 ]

Perov-5

18786

MnMoN3

data_[Mn1Mo1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0295] _cell_length_b [4.0295] _cell_length_c [4.0295] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnMoN3] _chemical_formula_sum '[Mn1 Mo1 N3]' _cell_volume [65.4264] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 1 0.0000 0.0000 0.2596 1.0 Mo Mo1 1 0.5000 0.5000 0.4711 1.0 N N2 2 0.0000 0.5000 0.3554 1.0 N N3 1 0.5000 0.5000 0.9084 1.0 ]

Perov-5

4520

NaWNOF

data_[Na1W1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0614] _cell_length_b [4.0614] _cell_length_c [4.0614] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaWNOF] _chemical_formula_sum '[Na1 W1 N1 O1 F1]' _cell_volume [66.9923] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

9244

MoPtSO2

data_[Mo1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 Pt 2.2800 1.3500 0.8050 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3695] _cell_length_b [4.3695] _cell_length_c [4.3695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MoPtSO2] _chemical_formula_sum '[Mo1 Pt1 S1 O2]' _cell_volume [83.4225] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mo Mo0 1 0.0000 0.0000 0.1278 1.0 Pt Pt1 1 0.5000 0.5000 0.5046 1.0 S S2 1 0.0000 0.5000 0.3732 1.0 O O3 1 0.5000 0.0000 0.3525 1.0 O O4 1 0.5000 0.5000 0.9790 1.0 ]

Perov-5

11617

LaBO2F

data_[La1B1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6936] _cell_length_b [4.6936] _cell_length_c [4.6936] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaBO2F] _chemical_formula_sum '[La1 B1 O2 F1]' _cell_volume [103.3986] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 1 0.5000 0.5000 0.5000 1.0 B B1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

1912

SrCoNO2

data_[Sr1Co1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Co 1.8800 1.3500 0.7683 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8659] _cell_length_b [3.8659] _cell_length_c [3.8659] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrCoNO2] _chemical_formula_sum '[Sr1 Co1 N1 O2]' _cell_volume [57.7776] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Co Co1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

17862

HfAlN3

data_[Hf1Al1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1754] _cell_length_b [4.1754] _cell_length_c [4.1754] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfAlN3] _chemical_formula_sum '[Hf1 Al1 N3]' _cell_volume [72.7957] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 1 0.5000 0.5000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

4948

AgSnNOF

data_[Ag1Sn1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.2220] _cell_length_b [4.2220] _cell_length_c [4.2220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AgSnNOF] _chemical_formula_sum '[Ag1 Sn1 N1 O1 F1]' _cell_volume [75.2558] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.0000 1.0 Sn Sn1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

4397

YAuNOF

data_[Y1Au1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.5049] _cell_length_b [4.5049] _cell_length_c [4.5049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [YAuNOF] _chemical_formula_sum '[Y1 Au1 N1 O1 F1]' _cell_volume [91.4239] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 1 0.5000 0.5000 0.5000 1.0 Au Au1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

424

LiIrNO2

data_[Li1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9125] _cell_length_b [3.9125] _cell_length_c [3.9125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiIrNO2] _chemical_formula_sum '[Li1 Ir1 N1 O2]' _cell_volume [59.8907] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1.0 Ir Ir1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

9948

RuWSO2

data_[Ru1W1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ru 2.2000 1.3000 0.6610 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2208] _cell_length_b [4.2208] _cell_length_c [4.2208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RuWSO2] _chemical_formula_sum '[Ru1 W1 S1 O2]' _cell_volume [75.1943] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ru Ru0 1 0.5000 0.5000 0.5610 1.0 W W1 1 0.0000 0.0000 0.1467 1.0 S S2 1 0.0000 0.5000 0.4093 1.0 O O3 1 0.5000 0.0000 0.3743 1.0 O O4 1 0.5000 0.5000 0.0230 1.0 ]

Perov-5

6026

NiOsN2O

data_[Ni1Os1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8864] _cell_length_b [3.8864] _cell_length_c [3.8864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiOsN2O] _chemical_formula_sum '[Ni1 Os1 N2 O1]' _cell_volume [58.7007] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.0000 1.0 Os Os1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

7978

CaLaN2O

data_[Ca1La1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 La 1.1000 1.9500 1.1720 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3893] _cell_length_b [4.3893] _cell_length_c [4.3893] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaLaN2O] _chemical_formula_sum '[Ca1 La1 N2 O1]' _cell_volume [84.5631] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.4070 1.0 La La1 1 0.0000 0.0000 0.9657 1.0 N N2 2 0.0000 0.5000 0.2713 1.0 O O3 1 0.5000 0.5000 0.9059 1.0 ]

Perov-5

13231

Ti2O2F

data_[Ti2O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9145] _cell_length_b [3.9145] _cell_length_c [3.9145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Ti2O2F] _chemical_formula_sum '[Ti2 O2 F1]' _cell_volume [59.9851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.0000 0.0000 0.0000 1.0 Ti Ti1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

11751

CaTiO2F

data_[Ca1Ti1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3006] _cell_length_b [4.3006] _cell_length_c [4.3006] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTiO2F] _chemical_formula_sum '[Ca1 Ti1 O2 F1]' _cell_volume [79.5415] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 Ti Ti1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

10168

AgBSO2

data_[Ag1B1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9095] _cell_length_b [3.9095] _cell_length_c [3.9095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AgBSO2] _chemical_formula_sum '[Ag1 B1 S1 O2]' _cell_volume [59.7543] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 1 0.0000 0.0000 0.9717 1.0 B B1 1 0.5000 0.5000 0.6238 1.0 S S2 1 0.0000 0.5000 0.4024 1.0 O O3 1 0.5000 0.0000 0.5406 1.0 O O4 1 0.5000 0.5000 0.9702 1.0 ]

Perov-5

8064

CsKN2O

data_[Cs1K1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 K 0.8200 2.2000 1.5200 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [5.0123] _cell_length_b [5.0123] _cell_length_c [5.0123] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsKN2O] _chemical_formula_sum '[Cs1 K1 N2 O1]' _cell_volume [125.9218] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1.0 K K1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

5764

GeOsN2O

data_[Ge1Os1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9256] _cell_length_b [3.9256] _cell_length_c [3.9256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GeOsN2O] _chemical_formula_sum '[Ge1 Os1 N2 O1]' _cell_volume [60.4937] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.0000 0.0000 0.0000 1.0 Os Os1 1 0.5000 0.5000 0.5000 1.0 N N2 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

613

AlBNO2

data_[Al1B1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.4816] _cell_length_b [3.4816] _cell_length_c [3.4816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlBNO2] _chemical_formula_sum '[Al1 B1 N1 O2]' _cell_volume [42.2015] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.1819 1.0 B B1 1 0.5000 0.5000 0.5359 1.0 N N2 1 0.0000 0.5000 0.4292 1.0 O O3 1 0.5000 0.0000 0.4247 1.0 O O4 1 0.5000 0.5000 0.9428 1.0 ]

Perov-5

3215

ScFeNOF

data_[Sc1Fe1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Fe 1.8300 1.4000 0.8525 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1246] _cell_length_b [4.1246] _cell_length_c [4.1246] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScFeNOF] _chemical_formula_sum '[Sc1 Fe1 N1 O1 F1]' _cell_volume [70.1683] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.5000 0.5000 0.5000 1.0 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

8805

OsWSO2

data_[Os1W1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 W 2.3600 1.3500 0.7667 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2964] _cell_length_b [4.2964] _cell_length_c [4.2964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [OsWSO2] _chemical_formula_sum '[Os1 W1 S1 O2]' _cell_volume [79.3050] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.5000 0.5000 0.5463 1.0 W W1 1 0.0000 0.0000 0.1649 1.0 S S2 1 0.0000 0.5000 0.4252 1.0 O O3 1 0.5000 0.0000 0.3948 1.0 O O4 1 0.5000 0.5000 0.0122 1.0 ]

Perov-5

9552

GaGeSO2

data_[Ga1Ge1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1934] _cell_length_b [4.1934] _cell_length_c [4.1934] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [GaGeSO2] _chemical_formula_sum '[Ga1 Ge1 S1 O2]' _cell_volume [73.7397] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.8809 1.0 Ge Ge1 1 0.5000 0.5000 0.5514 1.0 S S2 1 0.0000 0.5000 0.2904 1.0 O O3 1 0.5000 0.0000 0.6095 1.0 O O4 1 0.5000 0.5000 0.9756 1.0 ]

Perov-5

6770

GeWN2O

data_[Ge1W1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8264] _cell_length_b [3.8264] _cell_length_c [3.8264] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GeWN2O] _chemical_formula_sum '[Ge1 W1 N2 O1]' _cell_volume [56.0249] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 1 0.5000 0.5000 0.5197 1.0 W W1 1 0.0000 0.0000 0.1580 1.0 N N2 2 0.0000 0.5000 0.4190 1.0 O O3 1 0.5000 0.5000 0.9914 1.0 ]

Perov-5

16595

CsAlN3

data_[Cs1Al1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1869] _cell_length_b [4.1869] _cell_length_c [4.1869] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsAlN3] _chemical_formula_sum '[Cs1 Al1 N3]' _cell_volume [73.3974] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.5000 0.5000 0.5000 1.0 Al Al1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

9748

MgBeSO2

data_[Mg1Be1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9748] _cell_length_b [3.9748] _cell_length_c [3.9748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [MgBeSO2] _chemical_formula_sum '[Mg1 Be1 S1 O2]' _cell_volume [62.7961] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 1 0.5000 0.5000 0.5442 1.0 Be Be1 1 0.0000 0.0000 0.3261 1.0 S S2 1 0.0000 0.5000 0.1121 1.0 O O3 1 0.5000 0.0000 0.4762 1.0 O O4 1 0.5000 0.5000 0.0291 1.0 ]

Perov-5

12522

NbCdO2F

data_[Nb1Cd1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.1990] _cell_length_b [4.1990] _cell_length_c [4.1990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NbCdO2F] _chemical_formula_sum '[Nb1 Cd1 O2 F1]' _cell_volume [74.0327] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5000 1.0 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

12168

SnBiO2F

data_[Sn1Bi1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 Bi 2.0200 1.6000 1.0350 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.3604] _cell_length_b [4.3604] _cell_length_c [4.3604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnBiO2F] _chemical_formula_sum '[Sn1 Bi1 O2 F1]' _cell_volume [82.9040] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5000 1.0 Bi Bi1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]