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	11363	CsCrO2F	data_[Cs1Cr1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1996] _cell_length_b [4.1996] _cell_length_c [4.1996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CsCrO2F] _chemical_formula_sum '[Cs1 Cr1 O2 F1]' _cell_volume [74.0662] _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 0.0075 1.0 Cr Cr1 1 0.5000 0.5000 0.5376 1.0 O O2 1 0.5000 0.0000 0.4961 1.0 O O3 1 0.5000 0.5000 0.9666 1.0 F F4 1 0.0000 0.5000 0.5014 1.0 ]
Perov-5	7333	CrPbN2O	data_[Cr1Pb1N2O1] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2930] _cell_length_b [4.2930] _cell_length_c [4.2930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrPbN2O] _chemical_formula_sum '[Cr1 Pb1 N2 O1]' _cell_volume [79.1190] _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 0.0000 0.0000 0.4440 1.0 Pb Pb1 1 0.5000 0.5000 0.2481 1.0 N N2 2 0.0000 0.5000 0.4256 1.0 O O3 1 0.5000 0.5000 0.7713 1.0 ]
Perov-5	18884	CoIrN3	data_[Co1Ir1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6538] _cell_length_b [3.6538] _cell_length_c [3.6538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoIrN3] _chemical_formula_sum '[Co1 Ir1 N3]' _cell_volume [48.7775] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1.0 Ir Ir1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	18818	VGaN3	data_[V1Ga1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8824] _cell_length_b [3.8824] _cell_length_c [3.8824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VGaN3] _chemical_formula_sum '[V1 Ga1 N3]' _cell_volume [58.5206] _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 0.5000 0.5000 0.5000 1.0 Ga Ga1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	6615	BiRuN2O	data_[Bi1Ru1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 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 [3.9888] _cell_length_b [3.9888] _cell_length_c [3.9888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiRuN2O] _chemical_formula_sum '[Bi1 Ru1 N2 O1]' _cell_volume [63.4630] _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 0.0000 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	4008	AlIrNOF	data_[Al1Ir1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 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 [4.0549] _cell_length_b [4.0549] _cell_length_c [4.0549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlIrNOF] _chemical_formula_sum '[Al1 Ir1 N1 O1 F1]' _cell_volume [66.6730] _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 0.0164 1.0 Ir Ir1 1 0.5000 0.5000 0.5229 1.0 N N2 1 0.5000 0.0000 0.5297 1.0 O O3 1 0.5000 0.5000 0.0254 1.0 F F4 1 0.0000 0.5000 0.4858 1.0 ]
Perov-5	13827	MgSbO3	data_[Mg1Sb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0890] _cell_length_b [4.0890] _cell_length_c [4.0890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgSbO3] _chemical_formula_sum '[Mg1 Sb1 O3]' _cell_volume [68.3683] _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 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	15512	VPdO3	data_[V1Pd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9051] _cell_length_b [3.9051] _cell_length_c [3.9051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [VPdO3] _chemical_formula_sum '[V1 Pd1 O3]' _cell_volume [59.5540] _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 0.5000 0.5000 0.5013 1.0 Pd Pd1 1 0.0000 0.0000 0.1271 1.0 O O2 2 0.0000 0.5000 0.4354 1.0 O O3 1 0.5000 0.5000 0.9511 1.0 ]
Perov-5	5673	GaRuN2O	data_[Ga1Ru1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 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 [3.9345] _cell_length_b [3.9345] _cell_length_c [3.9345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaRuN2O] _chemical_formula_sum '[Ga1 Ru1 N2 O1]' _cell_volume [60.9059] _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 0.0000 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	2284	BeSbNO2	data_[Be1Sb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 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 [3.9289] _cell_length_b [3.9289] _cell_length_c [3.9289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeSbNO2] _chemical_formula_sum '[Be1 Sb1 N1 O2]' _cell_volume [60.6493] _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 Sb Sb1 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	13729	LaSiO3	data_[La1Si1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8941] _cell_length_b [3.8941] _cell_length_c [3.8941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSiO3] _chemical_formula_sum '[La1 Si1 O3]' _cell_volume [59.0501] _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 0.0181 1.0 Si Si1 1 0.5000 0.5000 0.5248 1.0 O O2 2 0.0000 0.5000 0.4927 1.0 O O3 1 0.5000 0.5000 0.9780 1.0 ]
Perov-5	7751	HfReN2O	data_[Hf1Re1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9634] _cell_length_b [3.9634] _cell_length_c [3.9634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfReN2O] _chemical_formula_sum '[Hf1 Re1 N2 O1]' _cell_volume [62.2606] _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 0.7832 1.0 Re Re1 1 0.5000 0.5000 0.5302 1.0 N N2 2 0.0000 0.5000 0.5282 1.0 O O3 1 0.5000 0.5000 0.0348 1.0 ]
Perov-5	2176	BeVNO2	data_[Be1V1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8062] _cell_length_b [3.8062] _cell_length_c [3.8062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeVNO2] _chemical_formula_sum '[Be1 V1 N1 O2]' _cell_volume [55.1389] _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 0.3612 1.0 V V1 1 0.5000 0.5000 0.4714 1.0 N N2 1 0.0000 0.5000 0.3819 1.0 O O3 1 0.5000 0.0000 0.3837 1.0 O O4 1 0.5000 0.5000 0.9174 1.0 ]
Perov-5	1717	HfAsNO2	data_[Hf1As1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [4.1303] _cell_length_b [4.1303] _cell_length_c [4.1303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfAsNO2] _chemical_formula_sum '[Hf1 As1 N1 O2]' _cell_volume [70.4613] _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 As As1 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	18761	TlGeN3	data_[Tl1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9609] _cell_length_b [3.9609] _cell_length_c [3.9609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlGeN3] _chemical_formula_sum '[Tl1 Ge1 N3]' _cell_volume [62.1395] _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 Ge Ge1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	15713	RbHgO3	data_[Rb1Hg1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4240] _cell_length_b [4.4240] _cell_length_c [4.4240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbHgO3] _chemical_formula_sum '[Rb1 Hg1 O3]' _cell_volume [86.5833] _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 0.0000 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	13102	CdGaO2F	data_[Cd1Ga1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 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 [3.9092] _cell_length_b [3.9092] _cell_length_c [3.9092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGaO2F] _chemical_formula_sum '[Cd1 Ga1 O2 F1]' _cell_volume [59.7402] _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 Ga Ga1 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	1126	LaPdNO2	data_[La1Pd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [Pmm2] _cell_length_a [4.0607] _cell_length_b [4.0607] _cell_length_c [4.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LaPdNO2] _chemical_formula_sum '[La1 Pd1 N1 O2]' _cell_volume [66.9558] _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 0.9416 1.0 Pd Pd1 1 0.5000 0.5000 0.4663 1.0 N N2 1 0.0000 0.5000 0.3829 1.0 O O3 1 0.5000 0.0000 0.5424 1.0 O O4 1 0.5000 0.5000 0.9603 1.0 ]
Perov-5	4072	HfIrNOF	data_[Hf1Ir1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 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 [4.1214] _cell_length_b [4.1214] _cell_length_c [4.1214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HfIrNOF] _chemical_formula_sum '[Hf1 Ir1 N1 O1 F1]' _cell_volume [70.0066] _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 0.4007 1.0 Ir Ir1 1 0.5000 0.5000 0.6452 1.0 N N2 1 0.5000 0.0000 0.5933 1.0 O O3 1 0.5000 0.5000 0.1130 1.0 F F4 1 0.0000 0.5000 0.2389 1.0 ]
Perov-5	3374	TaBNOF	data_[Ta1B1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [Pmm2] _cell_length_a [3.6191] _cell_length_b [3.6191] _cell_length_c [3.6191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaBNOF] _chemical_formula_sum '[Ta1 B1 N1 O1 F1]' _cell_volume [47.4044] _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 0.0880 1.0 B B1 1 0.5000 0.5000 0.5727 1.0 N N2 1 0.5000 0.0000 0.4335 1.0 O O3 1 0.5000 0.5000 0.9575 1.0 F F4 1 0.0000 0.5000 0.4751 1.0 ]
Perov-5	3279	RbLiNOF	data_[Rb1Li1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 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 [4.3923] _cell_length_b [4.3923] _cell_length_c [4.3923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [RbLiNOF] _chemical_formula_sum '[Rb1 Li1 N1 O1 F1]' _cell_volume [84.7387] _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 0.0000 1.0 Li Li1 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	7193	KBiN2O	data_[K1Bi1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 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 [4.4171] _cell_length_b [4.4171] _cell_length_c [4.4171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBiN2O] _chemical_formula_sum '[K1 Bi1 N2 O1]' _cell_volume [86.1791] _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 Bi Bi1 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	14927	BeRhO3	data_[Be1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9120] _cell_length_b [3.9120] _cell_length_c [3.9120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeRhO3] _chemical_formula_sum '[Be1 Rh1 O3]' _cell_volume [59.8683] _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 0.3855 1.0 Rh Rh1 1 0.5000 0.5000 0.5362 1.0 O O2 2 0.0000 0.5000 0.4271 1.0 O O3 1 0.5000 0.5000 0.0171 1.0 ]
Perov-5	3399	NaOsNOF	data_[Na1Os1N1O1F1] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0148] _cell_length_b [4.0148] _cell_length_c [4.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaOsNOF] _chemical_formula_sum '[Na1 Os1 N1 O1 F1]' _cell_volume [64.7147] _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 Os Os1 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	5051	AsOsNOF	data_[As1Os1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 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 [4.0538] _cell_length_b [4.0538] _cell_length_c [4.0538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AsOsNOF] _chemical_formula_sum '[As1 Os1 N1 O1 F1]' _cell_volume [66.6181] _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 [ As As0 1 0.0000 0.0000 0.8713 1.0 Os Os1 1 0.5000 0.5000 0.5958 1.0 N N2 1 0.5000 0.0000 0.6261 1.0 O O3 1 0.5000 0.5000 0.1116 1.0 F F4 1 0.0000 0.5000 0.4556 1.0 ]
Perov-5	3476	HgPbNOF	data_[Hg1Pb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 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 [4.4863] _cell_length_b [4.4863] _cell_length_c [4.4863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HgPbNOF] _chemical_formula_sum '[Hg1 Pb1 N1 O1 F1]' _cell_volume [90.2930] _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 Pb Pb1 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	337	LiPdNO2	data_[Li1Pd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P4/mmm] _cell_length_a [3.6248] _cell_length_b [3.6248] _cell_length_c [3.6248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiPdNO2] _chemical_formula_sum '[Li1 Pd1 N1 O2]' _cell_volume [47.6256] _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 0.5000 0.5000 0.5000 1.0 Pd Pd1 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	13922	KTeO3	data_[K1Te1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1217] _cell_length_b [4.1217] _cell_length_c [4.1217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KTeO3] _chemical_formula_sum '[K1 Te1 O3]' _cell_volume [70.0204] _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 0.5000 0.5000 0.5000 1.0 Te Te1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	2813	ZnPdNOF	data_[Zn1Pd1N1O1F1] 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 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 [4.0689] _cell_length_b [4.0689] _cell_length_c [4.0689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZnPdNOF] _chemical_formula_sum '[Zn1 Pd1 N1 O1 F1]' _cell_volume [67.3642] _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 0.0000 1.0 Pd Pd1 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	13616	HfTiO3	data_[Hf1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8419] _cell_length_b [3.8419] _cell_length_c [3.8419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfTiO3] _chemical_formula_sum '[Hf1 Ti1 O3]' _cell_volume [56.7080] _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 Ti Ti1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	3473	ReAgNOF	data_[Re1Ag1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 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 [3.9964] _cell_length_b [3.9964] _cell_length_c [3.9964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReAgNOF] _chemical_formula_sum '[Re1 Ag1 N1 O1 F1]' _cell_volume [63.8259] _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 0.5000 0.5000 0.5000 1.0 Ag Ag1 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	7698	KGaN2O	data_[K1Ga1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [4.0871] _cell_length_b [4.0871] _cell_length_c [4.0871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KGaN2O] _chemical_formula_sum '[K1 Ga1 N2 O1]' _cell_volume [68.2735] _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 Ga Ga1 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	18462	NbBN3	data_[Nb1B1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4548] _cell_length_b [3.4548] _cell_length_c [3.4548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NbBN3] _chemical_formula_sum '[Nb1 B1 N3]' _cell_volume [41.2365] _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 0.0000 0.0000 0.0765 1.0 B B1 1 0.5000 0.5000 0.5373 1.0 N N2 2 0.0000 0.5000 0.4612 1.0 N N3 1 0.5000 0.5000 0.9672 1.0 ]
Perov-5	4828	ScCoNOF	data_[Sc1Co1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.7785] _cell_length_b [3.7785] _cell_length_c [3.7785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScCoNOF] _chemical_formula_sum '[Sc1 Co1 N1 O1 F1]' _cell_volume [53.9442] _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 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	17137	LiHgN3	data_[Li1Hg1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3929] _cell_length_b [4.3929] _cell_length_c [4.3929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiHgN3] _chemical_formula_sum '[Li1 Hg1 N3]' _cell_volume [84.7751] _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 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	2558	CaTiNO2	data_[Ca1Ti1N1O2] 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 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 [3.9027] _cell_length_b [3.9027] _cell_length_c [3.9027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTiNO2] _chemical_formula_sum '[Ca1 Ti1 N1 O2]' _cell_volume [59.4407] _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 0.0000 0.0000 0.0000 1.0 Ti Ti1 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	2843	Cu2NOF	data_[Cu2N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [3.9166] _cell_length_b [3.9166] _cell_length_c [3.9166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Cu2NOF] _chemical_formula_sum '[Cu2 N1 O1 F1]' _cell_volume [60.0779] _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 0.5000 0.5000 1.0 Cu Cu1 1 0.5000 0.0000 0.0000 1.0 N N2 1 0.0000 0.5000 0.0000 1.0 O O3 1 0.5000 0.5000 0.5000 1.0 F F4 1 0.0000 0.0000 0.5000 1.0 ]
Perov-5	17879	CuAgN3	data_[Cu1Ag1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8407] _cell_length_b [3.8407] _cell_length_c [3.8407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuAgN3] _chemical_formula_sum '[Cu1 Ag1 N3]' _cell_volume [56.6535] _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 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	15731	SbRhO3	data_[Sb1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9945] _cell_length_b [3.9945] _cell_length_c [3.9945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SbRhO3] _chemical_formula_sum '[Sb1 Rh1 O3]' _cell_volume [63.7386] _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 Rh Rh1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	14023	AlMoO3	data_[Al1Mo1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [3.6899] _cell_length_b [3.6899] _cell_length_c [3.6899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlMoO3] _chemical_formula_sum '[Al1 Mo1 O3]' _cell_volume [50.2377] _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 0.0000 1.0 Mo Mo1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	8819	TlCdSO2	data_[Tl1Cd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5577] _cell_length_b [4.5577] _cell_length_c [4.5577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TlCdSO2] _chemical_formula_sum '[Tl1 Cd1 S1 O2]' _cell_volume [94.6780] _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 0.9509 1.0 Cd Cd1 1 0.5000 0.5000 0.7039 1.0 S S2 1 0.0000 0.5000 0.2860 1.0 O O3 1 0.5000 0.0000 0.7994 1.0 O O4 1 0.5000 0.5000 0.2202 1.0 ]
Perov-5	9427	RbSiSO2	data_[Rb1Si1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3158] _cell_length_b [4.3158] _cell_length_c [4.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RbSiSO2] _chemical_formula_sum '[Rb1 Si1 S1 O2]' _cell_volume [80.3894] _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 0.9685 1.0 Si Si1 1 0.5000 0.5000 0.6068 1.0 S S2 1 0.0000 0.5000 0.4353 1.0 O O3 1 0.5000 0.0000 0.5160 1.0 O O4 1 0.5000 0.5000 0.9894 1.0 ]
Perov-5	5755	ZnInN2O	data_[Zn1In1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 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 [3.9203] _cell_length_b [3.9203] _cell_length_c [3.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnInN2O] _chemical_formula_sum '[Zn1 In1 N2 O1]' _cell_volume [60.2483] _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 In In1 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	13296	YRhO2F	data_[Y1Rh1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [4.1125] _cell_length_b [4.1125] _cell_length_c [4.1125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YRhO2F] _chemical_formula_sum '[Y1 Rh1 O2 F1]' _cell_volume [69.5535] _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 0.0000 0.0000 0.0000 1.0 Rh Rh1 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	1072	LaSiNO2	data_[La1Si1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 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 [3.7800] _cell_length_b [3.7800] _cell_length_c [3.7800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSiNO2] _chemical_formula_sum '[La1 Si1 N1 O2]' _cell_volume [54.0109] _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 Si Si1 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	6737	HfSbN2O	data_[Hf1Sb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0994] _cell_length_b [4.0994] _cell_length_c [4.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfSbN2O] _chemical_formula_sum '[Hf1 Sb1 N2 O1]' _cell_volume [68.8924] _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 0.1862 1.0 Sb Sb1 1 0.5000 0.5000 0.5256 1.0 N N2 2 0.0000 0.5000 0.4159 1.0 O O3 1 0.5000 0.5000 0.9988 1.0 ]
Perov-5	4400	CrBNOF	data_[Cr1B1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [Pmm2] _cell_length_a [3.5324] _cell_length_b [3.5324] _cell_length_c [3.5324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrBNOF] _chemical_formula_sum '[Cr1 B1 N1 O1 F1]' _cell_volume [44.0769] _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 0.0000 0.0000 0.1012 1.0 B B1 1 0.5000 0.5000 0.5577 1.0 N N2 1 0.5000 0.0000 0.4263 1.0 O O3 1 0.5000 0.5000 0.9542 1.0 F F4 1 0.0000 0.5000 0.4631 1.0 ]
Perov-5	13511	GaAuO2F	data_[Ga1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 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 [4.2581] _cell_length_b [4.2581] _cell_length_c [4.2581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaAuO2F] _chemical_formula_sum '[Ga1 Au1 O2 F1]' _cell_volume [77.2027] _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 0.0000 1.0 Au Au1 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	7841	TlRuN2O	data_[Tl1Ru1N2O1] 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 [4.0096] _cell_length_b [4.0096] _cell_length_c [4.0096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlRuN2O] _chemical_formula_sum '[Tl1 Ru1 N2 O1]' _cell_volume [64.4643] _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 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	2048	ScIrNO2	data_[Sc1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.9653] _cell_length_b [3.9653] _cell_length_c [3.9653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScIrNO2] _chemical_formula_sum '[Sc1 Ir1 N1 O2]' _cell_volume [62.3494] _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 0.1174 1.0 Ir Ir1 1 0.5000 0.5000 0.4469 1.0 N N2 1 0.0000 0.5000 0.4089 1.0 O O3 1 0.5000 0.0000 0.3526 1.0 O O4 1 0.5000 0.5000 0.9407 1.0 ]
Perov-5	10254	CsPdSO2	data_[Cs1Pd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 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 [5.0310] _cell_length_b [5.0310] _cell_length_c [5.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsPdSO2] _chemical_formula_sum '[Cs1 Pd1 S1 O2]' _cell_volume [127.3389] _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 Pd Pd1 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	7225	TaReN2O	data_[Ta1Re1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9741] _cell_length_b [3.9741] _cell_length_c [3.9741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaReN2O] _chemical_formula_sum '[Ta1 Re1 N2 O1]' _cell_volume [62.7669] _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 0.7666 1.0 Re Re1 1 0.5000 0.5000 0.5672 1.0 N N2 2 0.0000 0.5000 0.5548 1.0 O O3 1 0.5000 0.5000 0.0718 1.0 ]
Perov-5	11521	ScReO2F	data_[Sc1Re1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [4.1412] _cell_length_b [4.1412] _cell_length_c [4.1412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScReO2F] _chemical_formula_sum '[Sc1 Re1 O2 F1]' _cell_volume [71.0196] _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 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	11326	ZrOsO2F	data_[Zr1Os1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 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 [4.2281] _cell_length_b [4.2281] _cell_length_c [4.2281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrOsO2F] _chemical_formula_sum '[Zr1 Os1 O2 F1]' _cell_volume [75.5872] _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 Os Os1 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	9637	LiMoSO2	data_[Li1Mo1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 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 [3.9081] _cell_length_b [3.9081] _cell_length_c [3.9081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiMoSO2] _chemical_formula_sum '[Li1 Mo1 S1 O2]' _cell_volume [59.6903] _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 0.5000 0.5000 0.5000 1.0 Mo Mo1 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	2230	NbInNO2	data_[Nb1In1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1732] _cell_length_b [4.1732] _cell_length_c [4.1732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NbInNO2] _chemical_formula_sum '[Nb1 In1 N1 O2]' _cell_volume [72.6807] _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 0.0000 0.0000 0.9666 1.0 In In1 1 0.5000 0.5000 0.2730 1.0 N N2 1 0.0000 0.5000 0.1059 1.0 O O3 1 0.5000 0.0000 0.1172 1.0 O O4 1 0.5000 0.5000 0.7458 1.0 ]
Perov-5	15195	CsAsO3	data_[Cs1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [4.4706] _cell_length_b [4.4706] _cell_length_c [4.4706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsAsO3] _chemical_formula_sum '[Cs1 As1 O3]' _cell_volume [89.3495] _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 As As1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	9429	KNaSO2	data_[K1Na1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 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 [4.8856] _cell_length_b [4.8856] _cell_length_c [4.8856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaSO2] _chemical_formula_sum '[K1 Na1 S1 O2]' _cell_volume [116.6135] _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 Na Na1 1 0.5000 0.5000 0.5000 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	1831	AgWNO2	data_[Ag1W1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [Pmm2] _cell_length_a [4.1791] _cell_length_b [4.1791] _cell_length_c [4.1791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AgWNO2] _chemical_formula_sum '[Ag1 W1 N1 O2]' _cell_volume [72.9871] _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 0.5000 0.5000 0.5860 1.0 W W1 1 0.0000 0.0000 0.2923 1.0 N N2 1 0.0000 0.5000 0.3048 1.0 O O3 1 0.5000 0.0000 0.3008 1.0 O O4 1 0.5000 0.5000 0.0606 1.0 ]
Perov-5	6544	NaCoN2O	data_[Na1Co1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [P4mm] _cell_length_a [3.8695] _cell_length_b [3.8695] _cell_length_c [3.8695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaCoN2O] _chemical_formula_sum '[Na1 Co1 N2 O1]' _cell_volume [57.9396] _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 0.8466 1.0 Co Co1 1 0.0000 0.0000 0.4004 1.0 N N2 2 0.0000 0.5000 0.3922 1.0 O O3 1 0.5000 0.5000 0.3446 1.0 ]
Perov-5	1010	HfRhNO2	data_[Hf1Rh1N1O2] 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 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 [3.9024] _cell_length_b [3.9024] _cell_length_c [3.9024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfRhNO2] _chemical_formula_sum '[Hf1 Rh1 N1 O2]' _cell_volume [59.4303] _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 0.0000 1.0 Rh Rh1 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	11986	AgSbO2F	data_[Ag1Sb1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 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 [4.2626] _cell_length_b [4.2626] _cell_length_c [4.2626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgSbO2F] _chemical_formula_sum '[Ag1 Sb1 O2 F1]' _cell_volume [77.4514] _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 Sb Sb1 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	18198	LaScN3	data_[La1Sc1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1696] _cell_length_b [4.1696] _cell_length_c [4.1696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaScN3] _chemical_formula_sum '[La1 Sc1 N3]' _cell_volume [72.4909] _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 Sc Sc1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	10115	ScZnSO2	data_[Sc1Zn1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 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 [4.1674] _cell_length_b [4.1674] _cell_length_c [4.1674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScZnSO2] _chemical_formula_sum '[Sc1 Zn1 S1 O2]' _cell_volume [72.3739] _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 Zn Zn1 1 0.5000 0.5000 0.5000 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	12656	TiTeO2F	data_[Ti1Te1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3696] _cell_length_b [4.3696] _cell_length_c [4.3696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiTeO2F] _chemical_formula_sum '[Ti1 Te1 O2 F1]' _cell_volume [83.4323] _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 0.0149 1.0 Te Te1 1 0.5000 0.5000 0.5229 1.0 O O2 1 0.5000 0.0000 0.5105 1.0 O O3 1 0.5000 0.5000 0.9679 1.0 F F4 1 0.0000 0.5000 0.4901 1.0 ]
Perov-5	13981	CuNiO3	data_[Cu1Ni1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8625] _cell_length_b [3.8625] _cell_length_c [3.8625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CuNiO3] _chemical_formula_sum '[Cu1 Ni1 O3]' _cell_volume [57.6263] _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 0.5110 1.0 Ni Ni1 1 0.0000 0.0000 0.2828 1.0 O O2 2 0.0000 0.5000 0.4146 1.0 O O3 1 0.5000 0.5000 0.9920 1.0 ]
Perov-5	18563	SiPtN3	data_[Si1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9787] _cell_length_b [3.9787] _cell_length_c [3.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SiPtN3] _chemical_formula_sum '[Si1 Pt1 N3]' _cell_volume [62.9839] _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 [ Si Si0 1 0.0000 0.0000 0.2700 1.0 Pt Pt1 1 0.5000 0.5000 0.4987 1.0 N N2 2 0.0000 0.5000 0.3636 1.0 N N3 1 0.5000 0.5000 0.9731 1.0 ]
Perov-5	4609	BaTaNOF	data_[Ba1Ta1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 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 [4.2545] _cell_length_b [4.2545] _cell_length_c [4.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaTaNOF] _chemical_formula_sum '[Ba1 Ta1 N1 O1 F1]' _cell_volume [77.0108] _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 Ta Ta1 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	7741	MnTlN2O	data_[Mn1Tl1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 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 [3.8598] _cell_length_b [3.8598] _cell_length_c [3.8598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnTlN2O] _chemical_formula_sum '[Mn1 Tl1 N2 O1]' _cell_volume [57.5035] _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 0.5000 1.0 Tl Tl1 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	15656	MnCrO3	data_[Mn1Cr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7391] _cell_length_b [3.7391] _cell_length_c [3.7391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnCrO3] _chemical_formula_sum '[Mn1 Cr1 O3]' _cell_volume [52.2779] _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 0.5000 1.0 Cr Cr1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	9257	CsBiSO2	data_[Cs1Bi1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 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 [5.0517] _cell_length_b [5.0517] _cell_length_c [5.0517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBiSO2] _chemical_formula_sum '[Cs1 Bi1 S1 O2]' _cell_volume [128.9150] _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 Bi Bi1 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	14282	HgTeO3	data_[Hg1Te1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3083] _cell_length_b [4.3083] _cell_length_c [4.3083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HgTeO3] _chemical_formula_sum '[Hg1 Te1 O3]' _cell_volume [79.9686] _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 0.5000 0.5000 0.5643 1.0 Te Te1 1 0.0000 0.0000 0.1790 1.0 O O2 2 0.0000 0.5000 0.3719 1.0 O O3 1 0.5000 0.5000 0.0389 1.0 ]
Perov-5	4887	Mo2NOF	data_[Mo2N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [4.0803] _cell_length_b [4.0803] _cell_length_c [4.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mo2NOF] _chemical_formula_sum '[Mo2 N1 O1 F1]' _cell_volume [67.9313] _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 0.0000 1.0 Mo Mo1 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	1249	CaPbNO2	data_[Ca1Pb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3882] _cell_length_b [4.3882] _cell_length_c [4.3882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaPbNO2] _chemical_formula_sum '[Ca1 Pb1 N1 O2]' _cell_volume [84.5007] _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 0.0000 0.0000 0.1382 1.0 Pb Pb1 1 0.5000 0.5000 0.5132 1.0 N N2 1 0.0000 0.5000 0.4056 1.0 O O3 1 0.5000 0.0000 0.4191 1.0 O O4 1 0.5000 0.5000 0.9975 1.0 ]
Perov-5	14937	SiRuO3	data_[Si1Ru1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9669] _cell_length_b [3.9669] _cell_length_c [3.9669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SiRuO3] _chemical_formula_sum '[Si1 Ru1 O3]' _cell_volume [62.4252] _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 [ Si Si0 1 0.0000 0.0000 0.2275 1.0 Ru Ru1 1 0.5000 0.5000 0.5298 1.0 O O2 2 0.0000 0.5000 0.4382 1.0 O O3 1 0.5000 0.5000 0.0144 1.0 ]
Perov-5	16870	YMgN3	data_[Y1Mg1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5294] _cell_length_b [4.5294] _cell_length_c [4.5294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YMgN3] _chemical_formula_sum '[Y1 Mg1 N3]' _cell_volume [92.9209] _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 Mg Mg1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	6021	TiBiN2O	data_[Ti1Bi1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0374] _cell_length_b [4.0374] _cell_length_c [4.0374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiBiN2O] _chemical_formula_sum '[Ti1 Bi1 N2 O1]' _cell_volume [65.8108] _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 0.4939 1.0 Bi Bi1 1 0.0000 0.0000 0.0750 1.0 N N2 2 0.0000 0.5000 0.4059 1.0 O O3 1 0.5000 0.5000 0.9428 1.0 ]
Perov-5	3189	LiGeNOF	data_[Li1Ge1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 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 [3.8838] _cell_length_b [3.8838] _cell_length_c [3.8838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiGeNOF] _chemical_formula_sum '[Li1 Ge1 N1 O1 F1]' _cell_volume [58.5824] _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 0.5000 0.5000 0.5000 1.0 Ge Ge1 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	929	TaMnNO2	data_[Ta1Mn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [4.1094] _cell_length_b [4.1094] _cell_length_c [4.1094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaMnNO2] _chemical_formula_sum '[Ta1 Mn1 N1 O2]' _cell_volume [69.3972] _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 0.4704 1.0 Mn Mn1 1 0.0000 0.0000 0.2637 1.0 N N2 1 0.0000 0.5000 0.3781 1.0 O O3 1 0.5000 0.0000 0.4116 1.0 O O4 1 0.5000 0.5000 0.9391 1.0 ]
Perov-5	11905	InHgO2F	data_[In1Hg1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 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 [4.3657] _cell_length_b [4.3657] _cell_length_c [4.3657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InHgO2F] _chemical_formula_sum '[In1 Hg1 O2 F1]' _cell_volume [83.2090] _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 Hg Hg1 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	12819	TiVO2F	data_[Ti1V1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.9940] _cell_length_b [3.9940] _cell_length_c [3.9940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiVO2F] _chemical_formula_sum '[Ti1 V1 O2 F1]' _cell_volume [63.7134] _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 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	14520	MnZnO3	data_[Mn1Zn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8470] _cell_length_b [3.8470] _cell_length_c [3.8470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnZnO3] _chemical_formula_sum '[Mn1 Zn1 O3]' _cell_volume [56.9321] _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 0.5000 1.0 Zn Zn1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	18504	ZrPtN3	data_[Zr1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9947] _cell_length_b [3.9947] _cell_length_c [3.9947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrPtN3] _chemical_formula_sum '[Zr1 Pt1 N3]' _cell_volume [63.7465] _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 0.1228 1.0 Pt Pt1 1 0.5000 0.5000 0.5075 1.0 N N2 2 0.0000 0.5000 0.3945 1.0 N N3 1 0.5000 0.5000 0.9933 1.0 ]
Perov-5	9049	CaTiSO2	data_[Ca1Ti1S1O2] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4755] _cell_length_b [4.4755] _cell_length_c [4.4755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaTiSO2] _chemical_formula_sum '[Ca1 Ti1 S1 O2]' _cell_volume [89.6435] _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 0.5416 1.0 Ti Ti1 1 0.0000 0.0000 0.2779 1.0 S S2 1 0.0000 0.5000 0.1130 1.0 O O3 1 0.5000 0.0000 0.4197 1.0 O O4 1 0.5000 0.5000 0.0328 1.0 ]
Perov-5	1175	HfCdNO2	data_[Hf1Cd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [4.0628] _cell_length_b [4.0628] _cell_length_c [4.0628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCdNO2] _chemical_formula_sum '[Hf1 Cd1 N1 O2]' _cell_volume [67.0639] _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 0.0000 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	10516	VSbSO2	data_[V1Sb1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4505] _cell_length_b [4.4505] _cell_length_c [4.4505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VSbSO2] _chemical_formula_sum '[V1 Sb1 S1 O2]' _cell_volume [88.1490] _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 0.0575 1.0 Sb Sb1 1 0.5000 0.5000 0.5646 1.0 S S2 1 0.0000 0.5000 0.3068 1.0 O O3 1 0.5000 0.0000 0.5790 1.0 O O4 1 0.5000 0.5000 0.9971 1.0 ]
Perov-5	14956	MoIrO3	data_[Mo1Ir1O3] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0300] _cell_length_b [4.0300] _cell_length_c [4.0300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MoIrO3] _chemical_formula_sum '[Mo1 Ir1 O3]' _cell_volume [65.4516] _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 0.1693 1.0 Ir Ir1 1 0.5000 0.5000 0.5002 1.0 O O2 2 0.0000 0.5000 0.3926 1.0 O O3 1 0.5000 0.5000 0.9942 1.0 ]
Perov-5	10161	RbPdSO2	data_[Rb1Pd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 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 [5.3102] _cell_length_b [5.3102] _cell_length_c [5.3102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbPdSO2] _chemical_formula_sum '[Rb1 Pd1 S1 O2]' _cell_volume [149.7374] _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 Pd Pd1 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	4143	ZrFeNOF	data_[Zr1Fe1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.8171] _cell_length_b [3.8171] _cell_length_c [3.8171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrFeNOF] _chemical_formula_sum '[Zr1 Fe1 N1 O1 F1]' _cell_volume [55.6156] _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 Fe Fe1 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	13867	CsYO3	data_[Cs1Y1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5703] _cell_length_b [4.5703] _cell_length_c [4.5703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsYO3] _chemical_formula_sum '[Cs1 Y1 O3]' _cell_volume [95.4635] _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 Y Y1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	1258	VPbNO2	data_[V1Pb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 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 [3.9450] _cell_length_b [3.9450] _cell_length_c [3.9450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VPbNO2] _chemical_formula_sum '[V1 Pb1 N1 O2]' _cell_volume [61.3980] _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 0.5000 0.5000 0.5000 1.0 Pb Pb1 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	4302	CaPtNOF	data_[Ca1Pt1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 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 [4.1592] _cell_length_b [4.1592] _cell_length_c [4.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaPtNOF] _chemical_formula_sum '[Ca1 Pt1 N1 O1 F1]' _cell_volume [71.9482] _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 0.0000 0.0000 0.0000 1.0 Pt Pt1 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	3126	AlPtNOF	data_[Al1Pt1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 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 [3.7983] _cell_length_b [3.7983] _cell_length_c [3.7983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AlPtNOF] _chemical_formula_sum '[Al1 Pt1 N1 O1 F1]' _cell_volume [54.7985] _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 0.5000 0.5000 0.5000 1.0 Pt Pt1 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	11619	PdAuO2F	data_[Pd1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 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 [4.1437] _cell_length_b [4.1437] _cell_length_c [4.1437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PdAuO2F] _chemical_formula_sum '[Pd1 Au1 O2 F1]' _cell_volume [71.1469] _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 [ Pd Pd0 1 0.5000 0.5000 0.5000 1.0 Au Au1 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	9009	CaBiSO2	data_[Ca1Bi1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.8340] _cell_length_b [4.8340] _cell_length_c [4.8340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaBiSO2] _chemical_formula_sum '[Ca1 Bi1 S1 O2]' _cell_volume [112.9556] _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 0.5449 1.0 Bi Bi1 1 0.0000 0.0000 0.1416 1.0 S S2 1 0.0000 0.5000 0.3618 1.0 O O3 1 0.5000 0.0000 0.3897 1.0 O O4 1 0.5000 0.5000 0.0241 1.0 ]
Perov-5	11214	GaSnO2F	data_[Ga1Sn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 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 [3.9735] _cell_length_b [3.9735] _cell_length_c [3.9735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaSnO2F] _chemical_formula_sum '[Ga1 Sn1 O2 F1]' _cell_volume [62.7363] _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 0.5000 0.5000 0.5000 1.0 Sn Sn1 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	15866	NaBeO3	data_[Na1Be1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0493] _cell_length_b [4.0493] _cell_length_c [4.0493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaBeO3] _chemical_formula_sum '[Na1 Be1 O3]' _cell_volume [66.3976] _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 Be Be1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	8320	CdPtSO2	data_[Cd1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [P4/mmm] _cell_length_a [4.5263] _cell_length_b [4.5263] _cell_length_c [4.5263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdPtSO2] _chemical_formula_sum '[Cd1 Pt1 S1 O2]' _cell_volume [92.7292] _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 Pt Pt1 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	12247	TlReO2F	data_[Tl1Re1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 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 [4.3635] _cell_length_b [4.3635] _cell_length_c [4.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlReO2F] _chemical_formula_sum '[Tl1 Re1 O2 F1]' _cell_volume [83.0807] _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 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	16395	MgGaN3	data_[Mg1Ga1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9763] _cell_length_b [3.9763] _cell_length_c [3.9763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgGaN3] _chemical_formula_sum '[Mg1 Ga1 N3]' _cell_volume [62.8683] _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 Ga Ga1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

11363

CsCrO2F

data_[Cs1Cr1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1996] _cell_length_b [4.1996] _cell_length_c [4.1996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CsCrO2F] _chemical_formula_sum '[Cs1 Cr1 O2 F1]' _cell_volume [74.0662] _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 0.0075 1.0 Cr Cr1 1 0.5000 0.5000 0.5376 1.0 O O2 1 0.5000 0.0000 0.4961 1.0 O O3 1 0.5000 0.5000 0.9666 1.0 F F4 1 0.0000 0.5000 0.5014 1.0 ]

Perov-5

7333

CrPbN2O

data_[Cr1Pb1N2O1] 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 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2930] _cell_length_b [4.2930] _cell_length_c [4.2930] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrPbN2O] _chemical_formula_sum '[Cr1 Pb1 N2 O1]' _cell_volume [79.1190] _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 0.0000 0.0000 0.4440 1.0 Pb Pb1 1 0.5000 0.5000 0.2481 1.0 N N2 2 0.0000 0.5000 0.4256 1.0 O O3 1 0.5000 0.5000 0.7713 1.0 ]

Perov-5

18884

CoIrN3

data_[Co1Ir1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6538] _cell_length_b [3.6538] _cell_length_c [3.6538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CoIrN3] _chemical_formula_sum '[Co1 Ir1 N3]' _cell_volume [48.7775] _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 [ Co Co0 1 0.0000 0.0000 0.0000 1.0 Ir Ir1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

18818

VGaN3

data_[V1Ga1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8824] _cell_length_b [3.8824] _cell_length_c [3.8824] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [VGaN3] _chemical_formula_sum '[V1 Ga1 N3]' _cell_volume [58.5206] _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 0.5000 0.5000 0.5000 1.0 Ga Ga1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

6615

BiRuN2O

data_[Bi1Ru1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Bi 2.0200 1.6000 1.0350 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 [3.9888] _cell_length_b [3.9888] _cell_length_c [3.9888] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BiRuN2O] _chemical_formula_sum '[Bi1 Ru1 N2 O1]' _cell_volume [63.4630] _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 0.0000 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

4008

AlIrNOF

data_[Al1Ir1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ir 2.2000 1.3500 0.7650 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 [4.0549] _cell_length_b [4.0549] _cell_length_c [4.0549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AlIrNOF] _chemical_formula_sum '[Al1 Ir1 N1 O1 F1]' _cell_volume [66.6730] _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 0.0164 1.0 Ir Ir1 1 0.5000 0.5000 0.5229 1.0 N N2 1 0.5000 0.0000 0.5297 1.0 O O3 1 0.5000 0.5000 0.0254 1.0 F F4 1 0.0000 0.5000 0.4858 1.0 ]

Perov-5

13827

MgSbO3

data_[Mg1Sb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0890] _cell_length_b [4.0890] _cell_length_c [4.0890] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgSbO3] _chemical_formula_sum '[Mg1 Sb1 O3]' _cell_volume [68.3683] _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 Sb Sb1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

15512

VPdO3

data_[V1Pd1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9051] _cell_length_b [3.9051] _cell_length_c [3.9051] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [VPdO3] _chemical_formula_sum '[V1 Pd1 O3]' _cell_volume [59.5540] _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 0.5000 0.5000 0.5013 1.0 Pd Pd1 1 0.0000 0.0000 0.1271 1.0 O O2 2 0.0000 0.5000 0.4354 1.0 O O3 1 0.5000 0.5000 0.9511 1.0 ]

Perov-5

5673

GaRuN2O

data_[Ga1Ru1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 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 [3.9345] _cell_length_b [3.9345] _cell_length_c [3.9345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaRuN2O] _chemical_formula_sum '[Ga1 Ru1 N2 O1]' _cell_volume [60.9059] _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 0.0000 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

2284

BeSbNO2

data_[Be1Sb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Sb 2.0500 1.4500 0.8300 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 [3.9289] _cell_length_b [3.9289] _cell_length_c [3.9289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeSbNO2] _chemical_formula_sum '[Be1 Sb1 N1 O2]' _cell_volume [60.6493] _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 Sb Sb1 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

13729

LaSiO3

data_[La1Si1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8941] _cell_length_b [3.8941] _cell_length_c [3.8941] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSiO3] _chemical_formula_sum '[La1 Si1 O3]' _cell_volume [59.0501] _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 0.0181 1.0 Si Si1 1 0.5000 0.5000 0.5248 1.0 O O2 2 0.0000 0.5000 0.4927 1.0 O O3 1 0.5000 0.5000 0.9780 1.0 ]

Perov-5

7751

HfReN2O

data_[Hf1Re1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9634] _cell_length_b [3.9634] _cell_length_c [3.9634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfReN2O] _chemical_formula_sum '[Hf1 Re1 N2 O1]' _cell_volume [62.2606] _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 0.7832 1.0 Re Re1 1 0.5000 0.5000 0.5302 1.0 N N2 2 0.0000 0.5000 0.5282 1.0 O O3 1 0.5000 0.5000 0.0348 1.0 ]

Perov-5

2176

BeVNO2

data_[Be1V1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8062] _cell_length_b [3.8062] _cell_length_c [3.8062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeVNO2] _chemical_formula_sum '[Be1 V1 N1 O2]' _cell_volume [55.1389] _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 0.3612 1.0 V V1 1 0.5000 0.5000 0.4714 1.0 N N2 1 0.0000 0.5000 0.3819 1.0 O O3 1 0.5000 0.0000 0.3837 1.0 O O4 1 0.5000 0.5000 0.9174 1.0 ]

Perov-5

1717

HfAsNO2

data_[Hf1As1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [4.1303] _cell_length_b [4.1303] _cell_length_c [4.1303] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfAsNO2] _chemical_formula_sum '[Hf1 As1 N1 O2]' _cell_volume [70.4613] _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 As As1 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

18761

TlGeN3

data_[Tl1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9609] _cell_length_b [3.9609] _cell_length_c [3.9609] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlGeN3] _chemical_formula_sum '[Tl1 Ge1 N3]' _cell_volume [62.1395] _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 Ge Ge1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

15713

RbHgO3

data_[Rb1Hg1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hg 2.0000 1.5000 1.2450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4240] _cell_length_b [4.4240] _cell_length_c [4.4240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbHgO3] _chemical_formula_sum '[Rb1 Hg1 O3]' _cell_volume [86.5833] _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 0.0000 1.0 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

13102

CdGaO2F

data_[Cd1Ga1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 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 [3.9092] _cell_length_b [3.9092] _cell_length_c [3.9092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGaO2F] _chemical_formula_sum '[Cd1 Ga1 O2 F1]' _cell_volume [59.7402] _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 Ga Ga1 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

1126

LaPdNO2

data_[La1Pd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [Pmm2] _cell_length_a [4.0607] _cell_length_b [4.0607] _cell_length_c [4.0607] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LaPdNO2] _chemical_formula_sum '[La1 Pd1 N1 O2]' _cell_volume [66.9558] _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 0.9416 1.0 Pd Pd1 1 0.5000 0.5000 0.4663 1.0 N N2 1 0.0000 0.5000 0.3829 1.0 O O3 1 0.5000 0.0000 0.5424 1.0 O O4 1 0.5000 0.5000 0.9603 1.0 ]

Perov-5

4072

HfIrNOF

data_[Hf1Ir1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ir 2.2000 1.3500 0.7650 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 [4.1214] _cell_length_b [4.1214] _cell_length_c [4.1214] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [HfIrNOF] _chemical_formula_sum '[Hf1 Ir1 N1 O1 F1]' _cell_volume [70.0066] _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 0.4007 1.0 Ir Ir1 1 0.5000 0.5000 0.6452 1.0 N N2 1 0.5000 0.0000 0.5933 1.0 O O3 1 0.5000 0.5000 0.1130 1.0 F F4 1 0.0000 0.5000 0.2389 1.0 ]

Perov-5

3374

TaBNOF

data_[Ta1B1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [Pmm2] _cell_length_a [3.6191] _cell_length_b [3.6191] _cell_length_c [3.6191] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaBNOF] _chemical_formula_sum '[Ta1 B1 N1 O1 F1]' _cell_volume [47.4044] _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 0.0880 1.0 B B1 1 0.5000 0.5000 0.5727 1.0 N N2 1 0.5000 0.0000 0.4335 1.0 O O3 1 0.5000 0.5000 0.9575 1.0 F F4 1 0.0000 0.5000 0.4751 1.0 ]

Perov-5

3279

RbLiNOF

data_[Rb1Li1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 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 [4.3923] _cell_length_b [4.3923] _cell_length_c [4.3923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [RbLiNOF] _chemical_formula_sum '[Rb1 Li1 N1 O1 F1]' _cell_volume [84.7387] _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 0.0000 1.0 Li Li1 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

7193

KBiN2O

data_[K1Bi1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Bi 2.0200 1.6000 1.0350 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 [4.4171] _cell_length_b [4.4171] _cell_length_c [4.4171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KBiN2O] _chemical_formula_sum '[K1 Bi1 N2 O1]' _cell_volume [86.1791] _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 Bi Bi1 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

14927

BeRhO3

data_[Be1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9120] _cell_length_b [3.9120] _cell_length_c [3.9120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [BeRhO3] _chemical_formula_sum '[Be1 Rh1 O3]' _cell_volume [59.8683] _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 0.3855 1.0 Rh Rh1 1 0.5000 0.5000 0.5362 1.0 O O2 2 0.0000 0.5000 0.4271 1.0 O O3 1 0.5000 0.5000 0.0171 1.0 ]

Perov-5

3399

NaOsNOF

data_[Na1Os1N1O1F1] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.0148] _cell_length_b [4.0148] _cell_length_c [4.0148] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaOsNOF] _chemical_formula_sum '[Na1 Os1 N1 O1 F1]' _cell_volume [64.7147] _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 Os Os1 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

5051

AsOsNOF

data_[As1Os1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Os 2.2000 1.3000 0.6730 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 [4.0538] _cell_length_b [4.0538] _cell_length_c [4.0538] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AsOsNOF] _chemical_formula_sum '[As1 Os1 N1 O1 F1]' _cell_volume [66.6181] _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 [ As As0 1 0.0000 0.0000 0.8713 1.0 Os Os1 1 0.5000 0.5000 0.5958 1.0 N N2 1 0.5000 0.0000 0.6261 1.0 O O3 1 0.5000 0.5000 0.1116 1.0 F F4 1 0.0000 0.5000 0.4556 1.0 ]

Perov-5

3476

HgPbNOF

data_[Hg1Pb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pb 2.3300 1.8000 1.1225 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 [4.4863] _cell_length_b [4.4863] _cell_length_c [4.4863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HgPbNOF] _chemical_formula_sum '[Hg1 Pb1 N1 O1 F1]' _cell_volume [90.2930] _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 Pb Pb1 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

337

LiPdNO2

data_[Li1Pd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [P4/mmm] _cell_length_a [3.6248] _cell_length_b [3.6248] _cell_length_c [3.6248] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiPdNO2] _chemical_formula_sum '[Li1 Pd1 N1 O2]' _cell_volume [47.6256] _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 0.5000 0.5000 0.5000 1.0 Pd Pd1 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

13922

KTeO3

data_[K1Te1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1217] _cell_length_b [4.1217] _cell_length_c [4.1217] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KTeO3] _chemical_formula_sum '[K1 Te1 O3]' _cell_volume [70.0204] _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 0.5000 0.5000 0.5000 1.0 Te Te1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

2813

ZnPdNOF

data_[Zn1Pd1N1O1F1] 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 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 [4.0689] _cell_length_b [4.0689] _cell_length_c [4.0689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZnPdNOF] _chemical_formula_sum '[Zn1 Pd1 N1 O1 F1]' _cell_volume [67.3642] _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 0.0000 1.0 Pd Pd1 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

13616

HfTiO3

data_[Hf1Ti1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8419] _cell_length_b [3.8419] _cell_length_c [3.8419] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfTiO3] _chemical_formula_sum '[Hf1 Ti1 O3]' _cell_volume [56.7080] _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 Ti Ti1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

3473

ReAgNOF

data_[Re1Ag1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ag 1.9300 1.6000 1.0867 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 [3.9964] _cell_length_b [3.9964] _cell_length_c [3.9964] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReAgNOF] _chemical_formula_sum '[Re1 Ag1 N1 O1 F1]' _cell_volume [63.8259] _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 0.5000 0.5000 0.5000 1.0 Ag Ag1 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

7698

KGaN2O

data_[K1Ga1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 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 [4.0871] _cell_length_b [4.0871] _cell_length_c [4.0871] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KGaN2O] _chemical_formula_sum '[K1 Ga1 N2 O1]' _cell_volume [68.2735] _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 Ga Ga1 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

18462

NbBN3

data_[Nb1B1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.4548] _cell_length_b [3.4548] _cell_length_c [3.4548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NbBN3] _chemical_formula_sum '[Nb1 B1 N3]' _cell_volume [41.2365] _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 0.0000 0.0000 0.0765 1.0 B B1 1 0.5000 0.5000 0.5373 1.0 N N2 2 0.0000 0.5000 0.4612 1.0 N N3 1 0.5000 0.5000 0.9672 1.0 ]

Perov-5

4828

ScCoNOF

data_[Sc1Co1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.7785] _cell_length_b [3.7785] _cell_length_c [3.7785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScCoNOF] _chemical_formula_sum '[Sc1 Co1 N1 O1 F1]' _cell_volume [53.9442] _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 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

17137

LiHgN3

data_[Li1Hg1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Hg 2.0000 1.5000 1.2450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3929] _cell_length_b [4.3929] _cell_length_c [4.3929] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiHgN3] _chemical_formula_sum '[Li1 Hg1 N3]' _cell_volume [84.7751] _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 Hg Hg1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

2558

CaTiNO2

data_[Ca1Ti1N1O2] 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 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 [3.9027] _cell_length_b [3.9027] _cell_length_c [3.9027] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaTiNO2] _chemical_formula_sum '[Ca1 Ti1 N1 O2]' _cell_volume [59.4407] _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 0.0000 0.0000 0.0000 1.0 Ti Ti1 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

2843

Cu2NOF

data_[Cu2N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [3.9166] _cell_length_b [3.9166] _cell_length_c [3.9166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Cu2NOF] _chemical_formula_sum '[Cu2 N1 O1 F1]' _cell_volume [60.0779] _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 0.5000 0.5000 1.0 Cu Cu1 1 0.5000 0.0000 0.0000 1.0 N N2 1 0.0000 0.5000 0.0000 1.0 O O3 1 0.5000 0.5000 0.5000 1.0 F F4 1 0.0000 0.0000 0.5000 1.0 ]

Perov-5

17879

CuAgN3

data_[Cu1Ag1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ag 1.9300 1.6000 1.0867 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8407] _cell_length_b [3.8407] _cell_length_c [3.8407] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuAgN3] _chemical_formula_sum '[Cu1 Ag1 N3]' _cell_volume [56.6535] _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 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

15731

SbRhO3

data_[Sb1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9945] _cell_length_b [3.9945] _cell_length_c [3.9945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SbRhO3] _chemical_formula_sum '[Sb1 Rh1 O3]' _cell_volume [63.7386] _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 Rh Rh1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

14023

AlMoO3

data_[Al1Mo1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 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 [3.6899] _cell_length_b [3.6899] _cell_length_c [3.6899] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlMoO3] _chemical_formula_sum '[Al1 Mo1 O3]' _cell_volume [50.2377] _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 0.0000 1.0 Mo Mo1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

8819

TlCdSO2

data_[Tl1Cd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.5577] _cell_length_b [4.5577] _cell_length_c [4.5577] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TlCdSO2] _chemical_formula_sum '[Tl1 Cd1 S1 O2]' _cell_volume [94.6780] _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 0.9509 1.0 Cd Cd1 1 0.5000 0.5000 0.7039 1.0 S S2 1 0.0000 0.5000 0.2860 1.0 O O3 1 0.5000 0.0000 0.7994 1.0 O O4 1 0.5000 0.5000 0.2202 1.0 ]

Perov-5

9427

RbSiSO2

data_[Rb1Si1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Si 1.9000 1.1000 0.5400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3158] _cell_length_b [4.3158] _cell_length_c [4.3158] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RbSiSO2] _chemical_formula_sum '[Rb1 Si1 S1 O2]' _cell_volume [80.3894] _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 0.9685 1.0 Si Si1 1 0.5000 0.5000 0.6068 1.0 S S2 1 0.0000 0.5000 0.4353 1.0 O O3 1 0.5000 0.0000 0.5160 1.0 O O4 1 0.5000 0.5000 0.9894 1.0 ]

Perov-5

5755

ZnInN2O

data_[Zn1In1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 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 [3.9203] _cell_length_b [3.9203] _cell_length_c [3.9203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnInN2O] _chemical_formula_sum '[Zn1 In1 N2 O1]' _cell_volume [60.2483] _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 In In1 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

13296

YRhO2F

data_[Y1Rh1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [4.1125] _cell_length_b [4.1125] _cell_length_c [4.1125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YRhO2F] _chemical_formula_sum '[Y1 Rh1 O2 F1]' _cell_volume [69.5535] _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 0.0000 0.0000 0.0000 1.0 Rh Rh1 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

1072

LaSiNO2

data_[La1Si1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 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 [3.7800] _cell_length_b [3.7800] _cell_length_c [3.7800] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaSiNO2] _chemical_formula_sum '[La1 Si1 N1 O2]' _cell_volume [54.0109] _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 Si Si1 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

6737

HfSbN2O

data_[Hf1Sb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sb 2.0500 1.4500 0.8300 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0994] _cell_length_b [4.0994] _cell_length_c [4.0994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfSbN2O] _chemical_formula_sum '[Hf1 Sb1 N2 O1]' _cell_volume [68.8924] _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 0.1862 1.0 Sb Sb1 1 0.5000 0.5000 0.5256 1.0 N N2 2 0.0000 0.5000 0.4159 1.0 O O3 1 0.5000 0.5000 0.9988 1.0 ]

Perov-5

4400

CrBNOF

data_[Cr1B1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 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 [Pmm2] _cell_length_a [3.5324] _cell_length_b [3.5324] _cell_length_c [3.5324] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CrBNOF] _chemical_formula_sum '[Cr1 B1 N1 O1 F1]' _cell_volume [44.0769] _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 0.0000 0.0000 0.1012 1.0 B B1 1 0.5000 0.5000 0.5577 1.0 N N2 1 0.5000 0.0000 0.4263 1.0 O O3 1 0.5000 0.5000 0.9542 1.0 F F4 1 0.0000 0.5000 0.4631 1.0 ]

Perov-5

13511

GaAuO2F

data_[Ga1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Au 2.5400 1.3500 1.0700 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 [4.2581] _cell_length_b [4.2581] _cell_length_c [4.2581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaAuO2F] _chemical_formula_sum '[Ga1 Au1 O2 F1]' _cell_volume [77.2027] _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 0.0000 1.0 Au Au1 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

7841

TlRuN2O

data_[Tl1Ru1N2O1] 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 [4.0096] _cell_length_b [4.0096] _cell_length_c [4.0096] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlRuN2O] _chemical_formula_sum '[Tl1 Ru1 N2 O1]' _cell_volume [64.4643] _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 2 0.0000 0.5000 0.5000 1.0 O O3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

2048

ScIrNO2

data_[Sc1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [3.9653] _cell_length_b [3.9653] _cell_length_c [3.9653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScIrNO2] _chemical_formula_sum '[Sc1 Ir1 N1 O2]' _cell_volume [62.3494] _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 0.1174 1.0 Ir Ir1 1 0.5000 0.5000 0.4469 1.0 N N2 1 0.0000 0.5000 0.4089 1.0 O O3 1 0.5000 0.0000 0.3526 1.0 O O4 1 0.5000 0.5000 0.9407 1.0 ]

Perov-5

10254

CsPdSO2

data_[Cs1Pd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pd 2.2000 1.4000 0.8462 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 [5.0310] _cell_length_b [5.0310] _cell_length_c [5.0310] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsPdSO2] _chemical_formula_sum '[Cs1 Pd1 S1 O2]' _cell_volume [127.3389] _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 Pd Pd1 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

7225

TaReN2O

data_[Ta1Re1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9741] _cell_length_b [3.9741] _cell_length_c [3.9741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaReN2O] _chemical_formula_sum '[Ta1 Re1 N2 O1]' _cell_volume [62.7669] _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 0.7666 1.0 Re Re1 1 0.5000 0.5000 0.5672 1.0 N N2 2 0.0000 0.5000 0.5548 1.0 O O3 1 0.5000 0.5000 0.0718 1.0 ]

Perov-5

11521

ScReO2F

data_[Sc1Re1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [4.1412] _cell_length_b [4.1412] _cell_length_c [4.1412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScReO2F] _chemical_formula_sum '[Sc1 Re1 O2 F1]' _cell_volume [71.0196] _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 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

11326

ZrOsO2F

data_[Zr1Os1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Os 2.2000 1.3000 0.6730 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 [4.2281] _cell_length_b [4.2281] _cell_length_c [4.2281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZrOsO2F] _chemical_formula_sum '[Zr1 Os1 O2 F1]' _cell_volume [75.5872] _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 Os Os1 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

9637

LiMoSO2

data_[Li1Mo1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mo 2.1600 1.4500 0.7750 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 [3.9081] _cell_length_b [3.9081] _cell_length_c [3.9081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LiMoSO2] _chemical_formula_sum '[Li1 Mo1 S1 O2]' _cell_volume [59.6903] _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 0.5000 0.5000 0.5000 1.0 Mo Mo1 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

2230

NbInNO2

data_[Nb1In1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.1732] _cell_length_b [4.1732] _cell_length_c [4.1732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NbInNO2] _chemical_formula_sum '[Nb1 In1 N1 O2]' _cell_volume [72.6807] _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 0.0000 0.0000 0.9666 1.0 In In1 1 0.5000 0.5000 0.2730 1.0 N N2 1 0.0000 0.5000 0.1059 1.0 O O3 1 0.5000 0.0000 0.1172 1.0 O O4 1 0.5000 0.5000 0.7458 1.0 ]

Perov-5

15195

CsAsO3

data_[Cs1As1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [4.4706] _cell_length_b [4.4706] _cell_length_c [4.4706] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsAsO3] _chemical_formula_sum '[Cs1 As1 O3]' _cell_volume [89.3495] _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 As As1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

9429

KNaSO2

data_[K1Na1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Na 0.9300 1.8000 1.1600 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 [4.8856] _cell_length_b [4.8856] _cell_length_c [4.8856] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [KNaSO2] _chemical_formula_sum '[K1 Na1 S1 O2]' _cell_volume [116.6135] _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 Na Na1 1 0.5000 0.5000 0.5000 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

1831

AgWNO2

data_[Ag1W1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 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 [Pmm2] _cell_length_a [4.1791] _cell_length_b [4.1791] _cell_length_c [4.1791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [AgWNO2] _chemical_formula_sum '[Ag1 W1 N1 O2]' _cell_volume [72.9871] _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 0.5000 0.5000 0.5860 1.0 W W1 1 0.0000 0.0000 0.2923 1.0 N N2 1 0.0000 0.5000 0.3048 1.0 O O3 1 0.5000 0.0000 0.3008 1.0 O O4 1 0.5000 0.5000 0.0606 1.0 ]

Perov-5

6544

NaCoN2O

data_[Na1Co1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 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 [P4mm] _cell_length_a [3.8695] _cell_length_b [3.8695] _cell_length_c [3.8695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NaCoN2O] _chemical_formula_sum '[Na1 Co1 N2 O1]' _cell_volume [57.9396] _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 0.8466 1.0 Co Co1 1 0.0000 0.0000 0.4004 1.0 N N2 2 0.0000 0.5000 0.3922 1.0 O O3 1 0.5000 0.5000 0.3446 1.0 ]

Perov-5

1010

HfRhNO2

data_[Hf1Rh1N1O2] 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 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 [3.9024] _cell_length_b [3.9024] _cell_length_c [3.9024] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfRhNO2] _chemical_formula_sum '[Hf1 Rh1 N1 O2]' _cell_volume [59.4303] _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 0.0000 1.0 Rh Rh1 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

11986

AgSbO2F

data_[Ag1Sb1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 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 [4.2626] _cell_length_b [4.2626] _cell_length_c [4.2626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgSbO2F] _chemical_formula_sum '[Ag1 Sb1 O2 F1]' _cell_volume [77.4514] _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 Sb Sb1 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

18198

LaScN3

data_[La1Sc1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1696] _cell_length_b [4.1696] _cell_length_c [4.1696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaScN3] _chemical_formula_sum '[La1 Sc1 N3]' _cell_volume [72.4909] _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 Sc Sc1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

10115

ScZnSO2

data_[Sc1Zn1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Zn 1.6500 1.3500 0.8800 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 [4.1674] _cell_length_b [4.1674] _cell_length_c [4.1674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScZnSO2] _chemical_formula_sum '[Sc1 Zn1 S1 O2]' _cell_volume [72.3739] _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 Zn Zn1 1 0.5000 0.5000 0.5000 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

12656

TiTeO2F

data_[Ti1Te1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3696] _cell_length_b [4.3696] _cell_length_c [4.3696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiTeO2F] _chemical_formula_sum '[Ti1 Te1 O2 F1]' _cell_volume [83.4323] _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 0.0149 1.0 Te Te1 1 0.5000 0.5000 0.5229 1.0 O O2 1 0.5000 0.0000 0.5105 1.0 O O3 1 0.5000 0.5000 0.9679 1.0 F F4 1 0.0000 0.5000 0.4901 1.0 ]

Perov-5

13981

CuNiO3

data_[Cu1Ni1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8625] _cell_length_b [3.8625] _cell_length_c [3.8625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CuNiO3] _chemical_formula_sum '[Cu1 Ni1 O3]' _cell_volume [57.6263] _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 0.5110 1.0 Ni Ni1 1 0.0000 0.0000 0.2828 1.0 O O2 2 0.0000 0.5000 0.4146 1.0 O O3 1 0.5000 0.5000 0.9920 1.0 ]

Perov-5

18563

SiPtN3

data_[Si1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9787] _cell_length_b [3.9787] _cell_length_c [3.9787] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SiPtN3] _chemical_formula_sum '[Si1 Pt1 N3]' _cell_volume [62.9839] _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 [ Si Si0 1 0.0000 0.0000 0.2700 1.0 Pt Pt1 1 0.5000 0.5000 0.4987 1.0 N N2 2 0.0000 0.5000 0.3636 1.0 N N3 1 0.5000 0.5000 0.9731 1.0 ]

Perov-5

4609

BaTaNOF

data_[Ba1Ta1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 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 [4.2545] _cell_length_b [4.2545] _cell_length_c [4.2545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [BaTaNOF] _chemical_formula_sum '[Ba1 Ta1 N1 O1 F1]' _cell_volume [77.0108] _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 Ta Ta1 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

7741

MnTlN2O

data_[Mn1Tl1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Tl 1.6200 1.9000 1.3325 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 [3.8598] _cell_length_b [3.8598] _cell_length_c [3.8598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnTlN2O] _chemical_formula_sum '[Mn1 Tl1 N2 O1]' _cell_volume [57.5035] _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 0.5000 1.0 Tl Tl1 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

15656

MnCrO3

data_[Mn1Cr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7391] _cell_length_b [3.7391] _cell_length_c [3.7391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnCrO3] _chemical_formula_sum '[Mn1 Cr1 O3]' _cell_volume [52.2779] _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 0.5000 1.0 Cr Cr1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

9257

CsBiSO2

data_[Cs1Bi1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Bi 2.0200 1.6000 1.0350 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 [5.0517] _cell_length_b [5.0517] _cell_length_c [5.0517] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsBiSO2] _chemical_formula_sum '[Cs1 Bi1 S1 O2]' _cell_volume [128.9150] _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 Bi Bi1 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

14282

HgTeO3

data_[Hg1Te1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3083] _cell_length_b [4.3083] _cell_length_c [4.3083] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HgTeO3] _chemical_formula_sum '[Hg1 Te1 O3]' _cell_volume [79.9686] _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 0.5000 0.5000 0.5643 1.0 Te Te1 1 0.0000 0.0000 0.1790 1.0 O O2 2 0.0000 0.5000 0.3719 1.0 O O3 1 0.5000 0.5000 0.0389 1.0 ]

Perov-5

4887

Mo2NOF

data_[Mo2N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 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 [4.0803] _cell_length_b [4.0803] _cell_length_c [4.0803] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Mo2NOF] _chemical_formula_sum '[Mo2 N1 O1 F1]' _cell_volume [67.9313] _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 0.0000 1.0 Mo Mo1 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

1249

CaPbNO2

data_[Ca1Pb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pb 2.3300 1.8000 1.1225 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.3882] _cell_length_b [4.3882] _cell_length_c [4.3882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaPbNO2] _chemical_formula_sum '[Ca1 Pb1 N1 O2]' _cell_volume [84.5007] _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 0.0000 0.0000 0.1382 1.0 Pb Pb1 1 0.5000 0.5000 0.5132 1.0 N N2 1 0.0000 0.5000 0.4056 1.0 O O3 1 0.5000 0.0000 0.4191 1.0 O O4 1 0.5000 0.5000 0.9975 1.0 ]

Perov-5

14937

SiRuO3

data_[Si1Ru1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9669] _cell_length_b [3.9669] _cell_length_c [3.9669] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SiRuO3] _chemical_formula_sum '[Si1 Ru1 O3]' _cell_volume [62.4252] _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 [ Si Si0 1 0.0000 0.0000 0.2275 1.0 Ru Ru1 1 0.5000 0.5000 0.5298 1.0 O O2 2 0.0000 0.5000 0.4382 1.0 O O3 1 0.5000 0.5000 0.0144 1.0 ]

Perov-5

16870

YMgN3

data_[Y1Mg1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5294] _cell_length_b [4.5294] _cell_length_c [4.5294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YMgN3] _chemical_formula_sum '[Y1 Mg1 N3]' _cell_volume [92.9209] _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 Mg Mg1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

6021

TiBiN2O

data_[Ti1Bi1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0374] _cell_length_b [4.0374] _cell_length_c [4.0374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TiBiN2O] _chemical_formula_sum '[Ti1 Bi1 N2 O1]' _cell_volume [65.8108] _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 0.4939 1.0 Bi Bi1 1 0.0000 0.0000 0.0750 1.0 N N2 2 0.0000 0.5000 0.4059 1.0 O O3 1 0.5000 0.5000 0.9428 1.0 ]

Perov-5

3189

LiGeNOF

data_[Li1Ge1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 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 [3.8838] _cell_length_b [3.8838] _cell_length_c [3.8838] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [LiGeNOF] _chemical_formula_sum '[Li1 Ge1 N1 O1 F1]' _cell_volume [58.5824] _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 0.5000 0.5000 0.5000 1.0 Ge Ge1 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

929

TaMnNO2

data_[Ta1Mn1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 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 [4.1094] _cell_length_b [4.1094] _cell_length_c [4.1094] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaMnNO2] _chemical_formula_sum '[Ta1 Mn1 N1 O2]' _cell_volume [69.3972] _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 0.4704 1.0 Mn Mn1 1 0.0000 0.0000 0.2637 1.0 N N2 1 0.0000 0.5000 0.3781 1.0 O O3 1 0.5000 0.0000 0.4116 1.0 O O4 1 0.5000 0.5000 0.9391 1.0 ]

Perov-5

11905

InHgO2F

data_[In1Hg1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Hg 2.0000 1.5000 1.2450 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 [4.3657] _cell_length_b [4.3657] _cell_length_c [4.3657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [InHgO2F] _chemical_formula_sum '[In1 Hg1 O2 F1]' _cell_volume [83.2090] _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 Hg Hg1 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

12819

TiVO2F

data_[Ti1V1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 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 [3.9940] _cell_length_b [3.9940] _cell_length_c [3.9940] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiVO2F] _chemical_formula_sum '[Ti1 V1 O2 F1]' _cell_volume [63.7134] _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 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

14520

MnZnO3

data_[Mn1Zn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8470] _cell_length_b [3.8470] _cell_length_c [3.8470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MnZnO3] _chemical_formula_sum '[Mn1 Zn1 O3]' _cell_volume [56.9321] _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 0.5000 1.0 Zn Zn1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

18504

ZrPtN3

data_[Zr1Pt1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pt 2.2800 1.3500 0.8050 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9947] _cell_length_b [3.9947] _cell_length_c [3.9947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrPtN3] _chemical_formula_sum '[Zr1 Pt1 N3]' _cell_volume [63.7465] _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 0.1228 1.0 Pt Pt1 1 0.5000 0.5000 0.5075 1.0 N N2 2 0.0000 0.5000 0.3945 1.0 N N3 1 0.5000 0.5000 0.9933 1.0 ]

Perov-5

9049

CaTiSO2

data_[Ca1Ti1S1O2] 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 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4755] _cell_length_b [4.4755] _cell_length_c [4.4755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaTiSO2] _chemical_formula_sum '[Ca1 Ti1 S1 O2]' _cell_volume [89.6435] _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 0.5416 1.0 Ti Ti1 1 0.0000 0.0000 0.2779 1.0 S S2 1 0.0000 0.5000 0.1130 1.0 O O3 1 0.5000 0.0000 0.4197 1.0 O O4 1 0.5000 0.5000 0.0328 1.0 ]

Perov-5

1175

HfCdNO2

data_[Hf1Cd1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 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 [4.0628] _cell_length_b [4.0628] _cell_length_c [4.0628] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [HfCdNO2] _chemical_formula_sum '[Hf1 Cd1 N1 O2]' _cell_volume [67.0639] _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 0.0000 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

10516

VSbSO2

data_[V1Sb1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4505] _cell_length_b [4.4505] _cell_length_c [4.4505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [VSbSO2] _chemical_formula_sum '[V1 Sb1 S1 O2]' _cell_volume [88.1490] _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 0.0575 1.0 Sb Sb1 1 0.5000 0.5000 0.5646 1.0 S S2 1 0.0000 0.5000 0.3068 1.0 O O3 1 0.5000 0.0000 0.5790 1.0 O O4 1 0.5000 0.5000 0.9971 1.0 ]

Perov-5

14956

MoIrO3

data_[Mo1Ir1O3] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0300] _cell_length_b [4.0300] _cell_length_c [4.0300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MoIrO3] _chemical_formula_sum '[Mo1 Ir1 O3]' _cell_volume [65.4516] _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 0.1693 1.0 Ir Ir1 1 0.5000 0.5000 0.5002 1.0 O O2 2 0.0000 0.5000 0.3926 1.0 O O3 1 0.5000 0.5000 0.9942 1.0 ]

Perov-5

10161

RbPdSO2

data_[Rb1Pd1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Pd 2.2000 1.4000 0.8462 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 [5.3102] _cell_length_b [5.3102] _cell_length_c [5.3102] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbPdSO2] _chemical_formula_sum '[Rb1 Pd1 S1 O2]' _cell_volume [149.7374] _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 Pd Pd1 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

4143

ZrFeNOF

data_[Zr1Fe1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 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 [3.8171] _cell_length_b [3.8171] _cell_length_c [3.8171] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZrFeNOF] _chemical_formula_sum '[Zr1 Fe1 N1 O1 F1]' _cell_volume [55.6156] _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 Fe Fe1 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

13867

CsYO3

data_[Cs1Y1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Y 1.2200 1.8000 1.0400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5703] _cell_length_b [4.5703] _cell_length_c [4.5703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsYO3] _chemical_formula_sum '[Cs1 Y1 O3]' _cell_volume [95.4635] _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 Y Y1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

1258

VPbNO2

data_[V1Pb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pb 2.3300 1.8000 1.1225 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 [3.9450] _cell_length_b [3.9450] _cell_length_c [3.9450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [VPbNO2] _chemical_formula_sum '[V1 Pb1 N1 O2]' _cell_volume [61.3980] _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 0.5000 0.5000 0.5000 1.0 Pb Pb1 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

4302

CaPtNOF

data_[Ca1Pt1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 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 [4.1592] _cell_length_b [4.1592] _cell_length_c [4.1592] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CaPtNOF] _chemical_formula_sum '[Ca1 Pt1 N1 O1 F1]' _cell_volume [71.9482] _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 0.0000 0.0000 0.0000 1.0 Pt Pt1 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

3126

AlPtNOF

data_[Al1Pt1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Pt 2.2800 1.3500 0.8050 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 [3.7983] _cell_length_b [3.7983] _cell_length_c [3.7983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [AlPtNOF] _chemical_formula_sum '[Al1 Pt1 N1 O1 F1]' _cell_volume [54.7985] _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 0.5000 0.5000 0.5000 1.0 Pt Pt1 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

11619

PdAuO2F

data_[Pd1Au1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 Au 2.5400 1.3500 1.0700 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 [4.1437] _cell_length_b [4.1437] _cell_length_c [4.1437] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [PdAuO2F] _chemical_formula_sum '[Pd1 Au1 O2 F1]' _cell_volume [71.1469] _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 [ Pd Pd0 1 0.5000 0.5000 0.5000 1.0 Au Au1 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

9009

CaBiSO2

data_[Ca1Bi1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.8340] _cell_length_b [4.8340] _cell_length_c [4.8340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaBiSO2] _chemical_formula_sum '[Ca1 Bi1 S1 O2]' _cell_volume [112.9556] _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 0.5449 1.0 Bi Bi1 1 0.0000 0.0000 0.1416 1.0 S S2 1 0.0000 0.5000 0.3618 1.0 O O3 1 0.5000 0.0000 0.3897 1.0 O O4 1 0.5000 0.5000 0.0241 1.0 ]

Perov-5

11214

GaSnO2F

data_[Ga1Sn1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Sn 1.9600 1.4500 0.8300 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 [3.9735] _cell_length_b [3.9735] _cell_length_c [3.9735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaSnO2F] _chemical_formula_sum '[Ga1 Sn1 O2 F1]' _cell_volume [62.7363] _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 0.5000 0.5000 0.5000 1.0 Sn Sn1 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

15866

NaBeO3

data_[Na1Be1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0493] _cell_length_b [4.0493] _cell_length_c [4.0493] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaBeO3] _chemical_formula_sum '[Na1 Be1 O3]' _cell_volume [66.3976] _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 Be Be1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

8320

CdPtSO2

data_[Cd1Pt1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 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 [P4/mmm] _cell_length_a [4.5263] _cell_length_b [4.5263] _cell_length_c [4.5263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdPtSO2] _chemical_formula_sum '[Cd1 Pt1 S1 O2]' _cell_volume [92.7292] _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 Pt Pt1 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

12247

TlReO2F

data_[Tl1Re1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 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 [4.3635] _cell_length_b [4.3635] _cell_length_c [4.3635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TlReO2F] _chemical_formula_sum '[Tl1 Re1 O2 F1]' _cell_volume [83.0807] _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 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

16395

MgGaN3

data_[Mg1Ga1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.9763] _cell_length_b [3.9763] _cell_length_c [3.9763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgGaN3] _chemical_formula_sum '[Mg1 Ga1 N3]' _cell_volume [62.8683] _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 Ga Ga1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]