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	1886	CdGaNO2	data_[Cd1Ga1N1O2] 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 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 [4.2612] _cell_length_b [4.2612] _cell_length_c [4.2612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGaNO2] _chemical_formula_sum '[Cd1 Ga1 N1 O2]' _cell_volume [77.3761] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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	13058	TiNbO2F	data_[Ti1Nb1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9384] _cell_length_b [3.9384] _cell_length_c [3.9384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiNbO2F] _chemical_formula_sum '[Ti1 Nb1 O2 F1]' _cell_volume [61.0874] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1.0 Nb Nb1 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	5404	HfCrNOF	data_[Hf1Cr1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1955] _cell_length_b [4.1955] _cell_length_c [4.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HfCrNOF] _chemical_formula_sum '[Hf1 Cr1 N1 O1 F1]' _cell_volume [73.8503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 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	6841	Sc2N2O	data_[Sc2N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1091] _cell_length_b [4.1091] _cell_length_c [4.1091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2N2O] _chemical_formula_sum '[Sc2 N2 O1]' _cell_volume [69.3822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2075 1.0 Sc Sc1 1 0.5000 0.5000 0.5303 1.0 N N2 2 0.0000 0.5000 0.4174 1.0 O O3 1 0.5000 0.5000 0.0129 1.0 ]
Perov-5	3545	SrScNOF	data_[Sr1Sc1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 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 [4.2326] _cell_length_b [4.2326] _cell_length_c [4.2326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrScNOF] _chemical_formula_sum '[Sr1 Sc1 N1 O1 F1]' _cell_volume [75.8280] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Sc Sc1 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	4819	HgOsNOF	data_[Hg1Os1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [4.0782] _cell_length_b [4.0782] _cell_length_c [4.0782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HgOsNOF] _chemical_formula_sum '[Hg1 Os1 N1 O1 F1]' _cell_volume [67.8291] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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	1490	SnAsNO2	data_[Sn1As1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8889] _cell_length_b [3.8889] _cell_length_c [3.8889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnAsNO2] _chemical_formula_sum '[Sn1 As1 N1 O2]' _cell_volume [58.8151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.0000 0.0000 0.0000 1.0 As As1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	3943	VFeNOF	data_[V1Fe1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [3.9302] _cell_length_b [3.9302] _cell_length_c [3.9302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [VFeNOF] _chemical_formula_sum '[V1 Fe1 N1 O1 F1]' _cell_volume [60.7076] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	17537	CrGeN3	data_[Cr1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8513] _cell_length_b [3.8513] _cell_length_c [3.8513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrGeN3] _chemical_formula_sum '[Cr1 Ge1 N3]' _cell_volume [57.1228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5316 1.0 Ge Ge1 1 0.0000 0.0000 0.2099 1.0 N N2 2 0.0000 0.5000 0.4010 1.0 N N3 1 0.5000 0.5000 0.9502 1.0 ]
Perov-5	16520	LaGeN3	data_[La1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [3.9512] _cell_length_b [3.9512] _cell_length_c [3.9512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaGeN3] _chemical_formula_sum '[La1 Ge1 N3]' _cell_volume [61.6874] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	15893	YZrO3	data_[Y1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2744] _cell_length_b [4.2744] _cell_length_c [4.2744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YZrO3] _chemical_formula_sum '[Y1 Zr1 O3]' _cell_volume [78.0952] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5365 1.0 Zr Zr1 1 0.0000 0.0000 0.2194 1.0 O O2 2 0.0000 0.5000 0.3746 1.0 O O3 1 0.5000 0.5000 0.0102 1.0 ]
Perov-5	15715	LaSnO3	data_[La1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.5935] _cell_length_b [4.5935] _cell_length_c [4.5935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSnO3] _chemical_formula_sum '[La1 Sn1 O3]' _cell_volume [96.9268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5777 1.0 Sn Sn1 1 0.0000 0.0000 0.2368 1.0 O O2 2 0.0000 0.5000 0.4324 1.0 O O3 1 0.5000 0.5000 0.0572 1.0 ]
Perov-5	7786	FeSiN2O	data_[Fe1Si1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [3.5415] _cell_length_b [3.5415] _cell_length_c [3.5415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeSiN2O] _chemical_formula_sum '[Fe1 Si1 N2 O1]' _cell_volume [44.4195] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1.0 Si Si1 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	12771	CaReO2F	data_[Ca1Re1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [4.0942] _cell_length_b [4.0942] _cell_length_c [4.0942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaReO2F] _chemical_formula_sum '[Ca1 Re1 O2 F1]' _cell_volume [68.6296] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 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	12694	SnHgO2F	data_[Sn1Hg1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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 [4.2632] _cell_length_b [4.2632] _cell_length_c [4.2632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnHgO2F] _chemical_formula_sum '[Sn1 Hg1 O2 F1]' _cell_volume [77.4851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 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	9794	YAuSO2	data_[Y1Au1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 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 [4.4159] _cell_length_b [4.4159] _cell_length_c [4.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAuSO2] _chemical_formula_sum '[Y1 Au1 S1 O2]' _cell_volume [86.1107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 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	1311	SbIrNO2	data_[Sb1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9796] _cell_length_b [3.9796] _cell_length_c [3.9796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbIrNO2] _chemical_formula_sum '[Sb1 Ir1 N1 O2]' _cell_volume [63.0245] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1.0 Ir Ir1 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	3009	Zn2NOF	data_[Zn2N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [4.0082] _cell_length_b [4.0082] _cell_length_c [4.0082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Zn2NOF] _chemical_formula_sum '[Zn2 N1 O1 F1]' _cell_volume [64.3954] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 1.0 Zn Zn1 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	5310	TaSiNOF	data_[Ta1Si1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 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 [4.1348] _cell_length_b [4.1348] _cell_length_c [4.1348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaSiNOF] _chemical_formula_sum '[Ta1 Si1 N1 O1 F1]' _cell_volume [70.6911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1.0 Si Si1 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	8380	LiBSO2	data_[Li1B1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7727] _cell_length_b [3.7727] _cell_length_c [3.7727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiBSO2] _chemical_formula_sum '[Li1 B1 S1 O2]' _cell_volume [53.6961] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.9482 1.0 B B1 1 0.5000 0.5000 0.6427 1.0 S S2 1 0.0000 0.5000 0.4054 1.0 O O3 1 0.5000 0.0000 0.5196 1.0 O O4 1 0.5000 0.5000 0.9953 1.0 ]
Perov-5	2649	CdMoNO2	data_[Cd1Mo1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9789] _cell_length_b [3.9789] _cell_length_c [3.9789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdMoNO2] _chemical_formula_sum '[Cd1 Mo1 N1 O2]' _cell_volume [62.9913] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0211 1.0 Mo Mo1 1 0.5000 0.5000 0.4576 1.0 N N2 1 0.0000 0.5000 0.3821 1.0 O O3 1 0.5000 0.0000 0.4774 1.0 O O4 1 0.5000 0.5000 0.9387 1.0 ]
Perov-5	8859	SiTeSO2	data_[Si1Te1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2190] _cell_length_b [4.2190] _cell_length_c [4.2190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SiTeSO2] _chemical_formula_sum '[Si1 Te1 S1 O2]' _cell_volume [75.1004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.6127 1.0 Te Te1 1 0.0000 0.0000 0.8849 1.0 S S2 1 0.0000 0.5000 0.4082 1.0 O O3 1 0.5000 0.0000 0.6244 1.0 O O4 1 0.5000 0.5000 0.0090 1.0 ]
Perov-5	10191	LiTlSO2	data_[Li1Tl1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4454] _cell_length_b [4.4454] _cell_length_c [4.4454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiTlSO2] _chemical_formula_sum '[Li1 Tl1 S1 O2]' _cell_volume [87.8487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3040 1.0 Tl Tl1 1 0.5000 0.5000 0.5428 1.0 S S2 1 0.0000 0.5000 0.1117 1.0 O O3 1 0.5000 0.0000 0.4549 1.0 O O4 1 0.5000 0.5000 0.0279 1.0 ]
Perov-5	16879	TlMoN3	data_[Tl1Mo1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1932] _cell_length_b [4.1932] _cell_length_c [4.1932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlMoN3] _chemical_formula_sum '[Tl1 Mo1 N3]' _cell_volume [73.7278] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	11006	ScOsO2F	data_[Sc1Os1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [4.1300] _cell_length_b [4.1300] _cell_length_c [4.1300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScOsO2F] _chemical_formula_sum '[Sc1 Os1 O2 F1]' _cell_volume [70.4459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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	17344	CsGeN3	data_[Cs1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [4.1920] _cell_length_b [4.1920] _cell_length_c [4.1920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsGeN3] _chemical_formula_sum '[Cs1 Ge1 N3]' _cell_volume [73.6639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	15582	NaAgO3	data_[Na1Ag1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2120] _cell_length_b [4.2120] _cell_length_c [4.2120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaAgO3] _chemical_formula_sum '[Na1 Ag1 O3]' _cell_volume [74.7260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	8033	ZnPdN2O	data_[Zn1Pd1N2O1] 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 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9249] _cell_length_b [3.9249] _cell_length_c [3.9249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnPdN2O] _chemical_formula_sum '[Zn1 Pd1 N2 O1]' _cell_volume [60.4639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5721 1.0 Pd Pd1 1 0.0000 0.0000 0.2474 1.0 N N2 2 0.0000 0.5000 0.4484 1.0 O O3 1 0.5000 0.5000 0.0498 1.0 ]
Perov-5	17636	CaZrN3	data_[Ca1Zr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2263] _cell_length_b [4.2263] _cell_length_c [4.2263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaZrN3] _chemical_formula_sum '[Ca1 Zr1 N3]' _cell_volume [75.4897] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	3085	ScGaNOF	data_[Sc1Ga1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 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 [3.9207] _cell_length_b [3.9207] _cell_length_c [3.9207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScGaNOF] _chemical_formula_sum '[Sc1 Ga1 N1 O1 F1]' _cell_volume [60.2668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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	800	NiGeNO2	data_[Ni1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8431] _cell_length_b [3.8431] _cell_length_c [3.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NiGeNO2] _chemical_formula_sum '[Ni1 Ge1 N1 O2]' _cell_volume [56.7618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.3130 1.0 Ge Ge1 1 0.5000 0.5000 0.4940 1.0 N N2 1 0.0000 0.5000 0.3892 1.0 O O3 1 0.5000 0.0000 0.4166 1.0 O O4 1 0.5000 0.5000 0.9640 1.0 ]
Perov-5	15026	NaInO3	data_[Na1In1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1131] _cell_length_b [4.1131] _cell_length_c [4.1131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaInO3] _chemical_formula_sum '[Na1 In1 O3]' _cell_volume [69.5822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	17772	NbGeN3	data_[Nb1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1479] _cell_length_b [4.1479] _cell_length_c [4.1479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NbGeN3] _chemical_formula_sum '[Nb1 Ge1 N3]' _cell_volume [71.3675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5211 1.0 Ge Ge1 1 0.0000 0.0000 0.2266 1.0 N N2 2 0.0000 0.5000 0.4293 1.0 N N3 1 0.5000 0.5000 0.9783 1.0 ]
Perov-5	911	BeRuNO2	data_[Be1Ru1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 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 [3.8939] _cell_length_b [3.8939] _cell_length_c [3.8939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeRuNO2] _chemical_formula_sum '[Be1 Ru1 N1 O2]' _cell_volume [59.0427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]
Perov-5	17042	TaSnN3	data_[Ta1Sn1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1714] _cell_length_b [4.1714] _cell_length_c [4.1714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaSnN3] _chemical_formula_sum '[Ta1 Sn1 N3]' _cell_volume [72.5826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5170 1.0 Sn Sn1 1 0.0000 0.0000 0.1620 1.0 N N2 2 0.0000 0.5000 0.4361 1.0 N N3 1 0.5000 0.5000 0.9849 1.0 ]
Perov-5	4732	CdPtNOF	data_[Cd1Pt1N1O1F1] 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 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 [4.3196] _cell_length_b [4.3196] _cell_length_c [4.3196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CdPtNOF] _chemical_formula_sum '[Cd1 Pt1 N1 O1 F1]' _cell_volume [80.6017] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 1.0 Pt Pt1 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	9417	CaAuSO2	data_[Ca1Au1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4120] _cell_length_b [4.4120] _cell_length_c [4.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaAuSO2] _chemical_formula_sum '[Ca1 Au1 S1 O2]' _cell_volume [85.8816] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.8760 1.0 Au Au1 1 0.5000 0.5000 0.5406 1.0 S S2 1 0.0000 0.5000 0.3253 1.0 O O3 1 0.5000 0.0000 0.6576 1.0 O O4 1 0.5000 0.5000 0.0363 1.0 ]
Perov-5	16000	CuOsO3	data_[Cu1Os1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8514] _cell_length_b [3.8514] _cell_length_c [3.8514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CuOsO3] _chemical_formula_sum '[Cu1 Os1 O3]' _cell_volume [57.1272] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5266 1.0 Os Os1 1 0.0000 0.0000 0.1871 1.0 O O2 2 0.0000 0.5000 0.4207 1.0 O O3 1 0.5000 0.5000 0.0055 1.0 ]
Perov-5	14616	CrWO3	data_[Cr1W1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8742] _cell_length_b [3.8742] _cell_length_c [3.8742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrWO3] _chemical_formula_sum '[Cr1 W1 O3]' _cell_volume [58.1515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5071 1.0 W W1 1 0.0000 0.0000 0.1787 1.0 O O2 2 0.0000 0.5000 0.4276 1.0 O O3 1 0.5000 0.5000 0.9913 1.0 ]
Perov-5	15098	KRhO3	data_[K1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0253] _cell_length_b [4.0253] _cell_length_c [4.0253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KRhO3] _chemical_formula_sum '[K1 Rh1 O3]' _cell_volume [65.2245] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0098 1.0 Rh Rh1 1 0.5000 0.5000 0.5367 1.0 O O2 2 0.0000 0.5000 0.4806 1.0 O O3 1 0.5000 0.5000 0.0116 1.0 ]
Perov-5	5095	TaInNOF	data_[Ta1In1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2568] _cell_length_b [4.2568] _cell_length_c [4.2568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaInNOF] _chemical_formula_sum '[Ta1 In1 N1 O1 F1]' _cell_volume [77.1369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2127 1.0 In In1 1 0.5000 0.5000 0.5437 1.0 N N2 1 0.5000 0.0000 0.3526 1.0 O O3 1 0.5000 0.5000 0.0135 1.0 F F4 1 0.0000 0.5000 0.3526 1.0 ]
Perov-5	17405	RbHgN3	data_[Rb1Hg1N3] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6852] _cell_length_b [4.6852] _cell_length_c [4.6852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbHgN3] _chemical_formula_sum '[Rb1 Hg1 N3]' _cell_volume [102.8466] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	1359	GaAgNO2	data_[Ga1Ag1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 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 [3.9689] _cell_length_b [3.9689] _cell_length_c [3.9689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaAgNO2] _chemical_formula_sum '[Ga1 Ag1 N1 O2]' _cell_volume [62.5204] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 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	16956	HfInN3	data_[Hf1In1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2307] _cell_length_b [4.2307] _cell_length_c [4.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfInN3] _chemical_formula_sum '[Hf1 In1 N3]' _cell_volume [75.7245] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	7681	Os2N2O	data_[Os2N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9923] _cell_length_b [3.9923] _cell_length_c [3.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Os2N2O] _chemical_formula_sum '[Os2 N2 O1]' _cell_volume [63.6306] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.5728 1.0 Os Os1 1 0.5000 0.5000 0.6814 1.0 N N2 2 0.0000 0.5000 0.5156 1.0 O O3 1 0.5000 0.5000 0.1522 1.0 ]
Perov-5	1362	MnSbNO2	data_[Mn1Sb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [3.8315] _cell_length_b [3.8315] _cell_length_c [3.8315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSbNO2] _chemical_formula_sum '[Mn1 Sb1 N1 O2]' _cell_volume [56.2474] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 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	13435	AgGeO2F	data_[Ag1Ge1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 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 [3.9064] _cell_length_b [3.9064] _cell_length_c [3.9064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgGeO2F] _chemical_formula_sum '[Ag1 Ge1 O2 F1]' _cell_volume [59.6127] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 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	10334	TiNbSO2	data_[Ti1Nb1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2391] _cell_length_b [4.2391] _cell_length_c [4.2391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiNbSO2] _chemical_formula_sum '[Ti1 Nb1 S1 O2]' _cell_volume [76.1747] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6273 1.0 Nb Nb1 1 0.0000 0.0000 0.7637 1.0 S S2 1 0.0000 0.5000 0.3957 1.0 O O3 1 0.5000 0.0000 0.6283 1.0 O O4 1 0.5000 0.5000 0.0473 1.0 ]
Perov-5	18924	ZrBiN3	data_[Zr1Bi1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3092] _cell_length_b [4.3092] _cell_length_c [4.3092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrBiN3] _chemical_formula_sum '[Zr1 Bi1 N3]' _cell_volume [80.0206] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5300 1.0 Bi Bi1 1 0.0000 0.0000 0.1609 1.0 N N2 2 0.0000 0.5000 0.4332 1.0 N N3 1 0.5000 0.5000 0.0152 1.0 ]
Perov-5	11549	TaTiO2F	data_[Ta1Ti1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9450] _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 [TaTiO2F] _chemical_formula_sum '[Ta1 Ti1 O2 F1]' _cell_volume [61.3979] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1.0 Ti Ti1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	17092	TaCdN3	data_[Ta1Cd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1752] _cell_length_b [4.1752] _cell_length_c [4.1752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaCdN3] _chemical_formula_sum '[Ta1 Cd1 N3]' _cell_volume [72.7855] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1100 1.0 Cd Cd1 1 0.5000 0.5000 0.5639 1.0 N N2 2 0.0000 0.5000 0.1713 1.0 N N3 1 0.5000 0.5000 0.0554 1.0 ]
Perov-5	17444	V2N3	data_[V2N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7992] _cell_length_b [3.7992] _cell_length_c [3.7992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [V2N3] _chemical_formula_sum '[V2 N3]' _cell_volume [54.8384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 V V1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	7929	SiMoN2O	data_[Si1Mo1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 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 [3.9802] _cell_length_b [3.9802] _cell_length_c [3.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiMoN2O] _chemical_formula_sum '[Si1 Mo1 N2 O1]' _cell_volume [63.0542] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1.0 Mo Mo1 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	12721	ScBeO2F	data_[Sc1Be1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5773] _cell_length_b [3.5773] _cell_length_c [3.5773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScBeO2F] _chemical_formula_sum '[Sc1 Be1 O2 F1]' _cell_volume [45.7776] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9088 1.0 Be Be1 1 0.5000 0.5000 0.4801 1.0 O O2 1 0.5000 0.0000 0.5376 1.0 O O3 1 0.5000 0.5000 0.0202 1.0 F F4 1 0.0000 0.5000 0.5251 1.0 ]
Perov-5	16836	HfCdN3	data_[Hf1Cd1N3] 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 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2623] _cell_length_b [4.2623] _cell_length_c [4.2623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfCdN3] _chemical_formula_sum '[Hf1 Cd1 N3]' _cell_volume [77.4318] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]
Perov-5	13253	CsPtO2F	data_[Cs1Pt1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 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 [4.3520] _cell_length_b [4.3520] _cell_length_c [4.3520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsPtO2F] _chemical_formula_sum '[Cs1 Pt1 O2 F1]' _cell_volume [82.4284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 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	16484	MnRhN3	data_[Mn1Rh1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9593] _cell_length_b [3.9593] _cell_length_c [3.9593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnRhN3] _chemical_formula_sum '[Mn1 Rh1 N3]' _cell_volume [62.0662] _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 [ Mn Mn0 1 0.0000 0.0000 0.2753 1.0 Rh Rh1 1 0.5000 0.5000 0.5341 1.0 N N2 2 0.0000 0.5000 0.3493 1.0 N N3 1 0.5000 0.5000 0.9910 1.0 ]
Perov-5	17729	ZrPdN3	data_[Zr1Pd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2395] _cell_length_b [4.2395] _cell_length_c [4.2395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrPdN3] _chemical_formula_sum '[Zr1 Pd1 N3]' _cell_volume [76.1999] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2783 1.0 Pd Pd1 1 0.0000 0.0000 0.1057 1.0 N N2 2 0.0000 0.5000 0.1698 1.0 N N3 1 0.5000 0.5000 0.7683 1.0 ]
Perov-5	15547	MgNbO3	data_[Mg1Nb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0633] _cell_length_b [4.0633] _cell_length_c [4.0633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgNbO3] _chemical_formula_sum '[Mg1 Nb1 O3]' _cell_volume [67.0873] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	18602	CaGeN3	data_[Ca1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1764] _cell_length_b [4.1764] _cell_length_c [4.1764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaGeN3] _chemical_formula_sum '[Ca1 Ge1 N3]' _cell_volume [72.8436] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.7175 1.0 Ge Ge1 1 0.0000 0.0000 0.2432 1.0 N N2 2 0.0000 0.5000 0.2719 1.0 N N3 1 0.5000 0.5000 0.2197 1.0 ]
Perov-5	13373	CaSiO2F	data_[Ca1Si1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9416] _cell_length_b [3.9416] _cell_length_c [3.9416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaSiO2F] _chemical_formula_sum '[Ca1 Si1 O2 F1]' _cell_volume [61.2389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0465 1.0 Si Si1 1 0.5000 0.5000 0.5326 1.0 O O2 1 0.5000 0.0000 0.4757 1.0 O O3 1 0.5000 0.5000 0.9648 1.0 F F4 1 0.0000 0.5000 0.4744 1.0 ]
Perov-5	5075	CsVNOF	data_[Cs1V1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 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 [4.7220] _cell_length_b [4.7220] _cell_length_c [4.7220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CsVNOF] _chemical_formula_sum '[Cs1 V1 N1 O1 F1]' _cell_volume [105.2904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 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	6716	HfMgN2O	data_[Hf1Mg1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2315] _cell_length_b [4.2315] _cell_length_c [4.2315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfMgN2O] _chemical_formula_sum '[Hf1 Mg1 N2 O1]' _cell_volume [75.7684] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4917 1.0 Mg Mg1 1 0.0000 0.0000 0.2587 1.0 N N2 2 0.0000 0.5000 0.4022 1.0 O O3 1 0.5000 0.5000 0.9696 1.0 ]
Perov-5	14106	KRbO3	data_[K1Rb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5802] _cell_length_b [4.5802] _cell_length_c [4.5802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KRbO3] _chemical_formula_sum '[K1 Rb1 O3]' _cell_volume [96.0843] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	9313	BaSnSO2	data_[Ba1Sn1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 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 [4.6320] _cell_length_b [4.6320] _cell_length_c [4.6320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaSnSO2] _chemical_formula_sum '[Ba1 Sn1 S1 O2]' _cell_volume [99.3796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.9528 1.0 Sn Sn1 1 0.5000 0.5000 0.5819 1.0 S S2 1 0.0000 0.5000 0.4050 1.0 O O3 1 0.5000 0.0000 0.5889 1.0 O O4 1 0.5000 0.5000 0.0191 1.0 ]
Perov-5	6397	RbAlN2O	data_[Rb1Al1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 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 [4.3435] _cell_length_b [4.3435] _cell_length_c [4.3435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAlN2O] _chemical_formula_sum '[Rb1 Al1 N2 O1]' _cell_volume [81.9465] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 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	14434	CuSbO3	data_[Cu1Sb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [3.8499] _cell_length_b [3.8499] _cell_length_c [3.8499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuSbO3] _chemical_formula_sum '[Cu1 Sb1 O3]' _cell_volume [57.0632] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	7059	CsPbN2O	data_[Cs1Pb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [4.6590] _cell_length_b [4.6590] _cell_length_c [4.6590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsPbN2O] _chemical_formula_sum '[Cs1 Pb1 N2 O1]' _cell_volume [101.1298] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 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	11926	SrHgO2F	data_[Sr1Hg1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [4.8201] _cell_length_b [4.8201] _cell_length_c [4.8201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrHgO2F] _chemical_formula_sum '[Sr1 Hg1 O2 F1]' _cell_volume [111.9893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 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	13114	RbAgO2F	data_[Rb1Ag1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 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 [4.6933] _cell_length_b [4.6933] _cell_length_c [4.6933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAgO2F] _chemical_formula_sum '[Rb1 Ag1 O2 F1]' _cell_volume [103.3764] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 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	7391	GaGeN2O	data_[Ga1Ge1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9045] _cell_length_b [3.9045] _cell_length_c [3.9045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GaGeN2O] _chemical_formula_sum '[Ga1 Ge1 N2 O1]' _cell_volume [59.5241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.3687 1.0 Ge Ge1 1 0.5000 0.5000 0.6410 1.0 N N2 2 0.0000 0.5000 0.5417 1.0 O O3 1 0.5000 0.5000 0.1114 1.0 ]
Perov-5	18896	CoBN3	data_[Co1B1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5780] _cell_length_b [3.5780] _cell_length_c [3.5780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoBN3] _chemical_formula_sum '[Co1 B1 N3]' _cell_volume [45.8077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5232 1.0 B B1 1 0.0000 0.0000 0.3084 1.0 N N2 2 0.0000 0.5000 0.3569 1.0 N N3 1 0.5000 0.5000 0.9670 1.0 ]
Perov-5	511	LaInNO2	data_[La1In1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5805] _cell_length_b [4.5805] _cell_length_c [4.5805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaInNO2] _chemical_formula_sum '[La1 In1 N1 O2]' _cell_volume [96.1004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 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	10808	SrNiSO2	data_[Sr1Ni1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2460] _cell_length_b [4.2460] _cell_length_c [4.2460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrNiSO2] _chemical_formula_sum '[Sr1 Ni1 S1 O2]' _cell_volume [76.5510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.9597 1.0 Ni Ni1 1 0.5000 0.5000 0.5773 1.0 S S2 1 0.0000 0.5000 0.4493 1.0 O O3 1 0.5000 0.0000 0.5218 1.0 O O4 1 0.5000 0.5000 0.0008 1.0 ]
Perov-5	2440	RhPbNO2	data_[Rh1Pb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 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 [4.2898] _cell_length_b [4.2898] _cell_length_c [4.2898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RhPbNO2] _chemical_formula_sum '[Rh1 Pb1 N1 O2]' _cell_volume [78.9409] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 1 0.0000 0.0000 0.3879 1.0 Pb Pb1 1 0.5000 0.5000 0.6270 1.0 N N2 1 0.0000 0.5000 0.4260 1.0 O O3 1 0.5000 0.0000 0.4829 1.0 O O4 1 0.5000 0.5000 0.1013 1.0 ]
Perov-5	3472	ZnBiNOF	data_[Zn1Bi1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 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 [4.0518] _cell_length_b [4.0518] _cell_length_c [4.0518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZnBiNOF] _chemical_formula_sum '[Zn1 Bi1 N1 O1 F1]' _cell_volume [66.5182] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 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	13701	CaCrO3	data_[Ca1Cr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [4.2360] _cell_length_b [4.2360] _cell_length_c [4.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaCrO3] _chemical_formula_sum '[Ca1 Cr1 O3]' _cell_volume [76.0118] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	12865	VCuO2F	data_[V1Cu1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8407] _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 [123] _chemical_formula_structural [VCuO2F] _chemical_formula_sum '[V1 Cu1 O2 F1]' _cell_volume [56.6540] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	9122	CdRuSO2	data_[Cd1Ru1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2421] _cell_length_b [4.2421] _cell_length_c [4.2421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdRuSO2] _chemical_formula_sum '[Cd1 Ru1 S1 O2]' _cell_volume [76.3369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.9573 1.0 Ru Ru1 1 0.5000 0.5000 0.5909 1.0 S S2 1 0.0000 0.5000 0.3731 1.0 O O3 1 0.5000 0.0000 0.6731 1.0 O O4 1 0.5000 0.5000 0.0440 1.0 ]
Perov-5	223	TaCrNO2	data_[Ta1Cr1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8393] _cell_length_b [3.8393] _cell_length_c [3.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaCrNO2] _chemical_formula_sum '[Ta1 Cr1 N1 O2]' _cell_volume [56.5904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1642 1.0 Cr Cr1 1 0.5000 0.5000 0.5035 1.0 N N2 1 0.0000 0.5000 0.4356 1.0 O O3 1 0.5000 0.0000 0.4288 1.0 O O4 1 0.5000 0.5000 0.9890 1.0 ]
Perov-5	11754	RhWO2F	data_[Rh1W1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0735] _cell_length_b [4.0735] _cell_length_c [4.0735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RhWO2F] _chemical_formula_sum '[Rh1 W1 O2 F1]' _cell_volume [67.5930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	5065	TlSiNOF	data_[Tl1Si1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 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 [4.3622] _cell_length_b [4.3622] _cell_length_c [4.3622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlSiNOF] _chemical_formula_sum '[Tl1 Si1 N1 O1 F1]' _cell_volume [83.0074] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 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	2997	ReRuNOF	data_[Re1Ru1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9863] _cell_length_b [3.9863] _cell_length_c [3.9863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReRuNOF] _chemical_formula_sum '[Re1 Ru1 N1 O1 F1]' _cell_volume [63.3441] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]
Perov-5	8392	SrTiSO2	data_[Sr1Ti1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [P4/mmm] _cell_length_a [4.8206] _cell_length_b [4.8206] _cell_length_c [4.8206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTiSO2] _chemical_formula_sum '[Sr1 Ti1 S1 O2]' _cell_volume [112.0252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Ti Ti1 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	16882	ZnAuN3	data_[Zn1Au1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0077] _cell_length_b [4.0077] _cell_length_c [4.0077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnAuN3] _chemical_formula_sum '[Zn1 Au1 N3]' _cell_volume [64.3700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6997 1.0 Au Au1 1 0.0000 0.0000 0.2023 1.0 N N2 2 0.0000 0.5000 0.3216 1.0 N N3 1 0.5000 0.5000 0.1979 1.0 ]
Perov-5	10381	SnMoSO2	data_[Sn1Mo1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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 [Pmm2] _cell_length_a [4.4286] _cell_length_b [4.4286] _cell_length_c [4.4286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SnMoSO2] _chemical_formula_sum '[Sn1 Mo1 S1 O2]' _cell_volume [86.8533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5621 1.0 Mo Mo1 1 0.0000 0.0000 0.0700 1.0 S S2 1 0.0000 0.5000 0.3196 1.0 O O3 1 0.5000 0.0000 0.5471 1.0 O O4 1 0.5000 0.5000 0.0142 1.0 ]
Perov-5	17457	LaBiN3	data_[La1Bi1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3698] _cell_length_b [4.3698] _cell_length_c [4.3698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaBiN3] _chemical_formula_sum '[La1 Bi1 N3]' _cell_volume [83.4410] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1371 1.0 Bi Bi1 1 0.5000 0.5000 0.5736 1.0 N N2 2 0.0000 0.5000 0.4751 1.0 N N3 1 0.5000 0.5000 0.0628 1.0 ]
Perov-5	8308	CsLaSO2	data_[Cs1La1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 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 [5.0121] _cell_length_b [5.0121] _cell_length_c [5.0121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsLaSO2] _chemical_formula_sum '[Cs1 La1 S1 O2]' _cell_volume [125.9063] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 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	8158	YBSO2	data_[Y1B1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8698] _cell_length_b [3.8698] _cell_length_c [3.8698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBSO2] _chemical_formula_sum '[Y1 B1 S1 O2]' _cell_volume [57.9502] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 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	15023	CoAuO3	data_[Co1Au1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1220] _cell_length_b [4.1220] _cell_length_c [4.1220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoAuO3] _chemical_formula_sum '[Co1 Au1 O3]' _cell_volume [70.0384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2055 1.0 Au Au1 1 0.5000 0.5000 0.4769 1.0 O O2 2 0.0000 0.5000 0.3744 1.0 O O3 1 0.5000 0.5000 0.9686 1.0 ]
Perov-5	513	LiAuNO2	data_[Li1Au1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0982] _cell_length_b [4.0982] _cell_length_c [4.0982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiAuNO2] _chemical_formula_sum '[Li1 Au1 N1 O2]' _cell_volume [68.8310] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2405 1.0 Au Au1 1 0.5000 0.5000 0.5207 1.0 N N2 1 0.0000 0.5000 0.4136 1.0 O O3 1 0.5000 0.0000 0.3937 1.0 O O4 1 0.5000 0.5000 0.9991 1.0 ]
Perov-5	4308	NaSrNOF	data_[Na1Sr1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 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 [4.8587] _cell_length_b [4.8587] _cell_length_c [4.8587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaSrNOF] _chemical_formula_sum '[Na1 Sr1 N1 O1 F1]' _cell_volume [114.7007] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1.0 Sr Sr1 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	12647	SrBO2F	data_[Sr1B1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6603] _cell_length_b [4.6603] _cell_length_c [4.6603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrBO2F] _chemical_formula_sum '[Sr1 B1 O2 F1]' _cell_volume [101.2135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 B B1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]
Perov-5	16493	MgBiN3	data_[Mg1Bi1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3411] _cell_length_b [4.3411] _cell_length_c [4.3411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgBiN3] _chemical_formula_sum '[Mg1 Bi1 N3]' _cell_volume [81.8085] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.1032 1.0 Bi Bi1 1 0.5000 0.5000 0.3644 1.0 N N2 2 0.0000 0.5000 0.1955 1.0 N N3 1 0.5000 0.5000 0.8550 1.0 ]
Perov-5	3945	NbPbNOF	data_[Nb1Pb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [4.3801] _cell_length_b [4.3801] _cell_length_c [4.3801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NbPbNOF] _chemical_formula_sum '[Nb1 Pb1 N1 O1 F1]' _cell_volume [84.0330] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 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	16237	AlCdN3	data_[Al1Cd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0133] _cell_length_b [4.0133] _cell_length_c [4.0133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlCdN3] _chemical_formula_sum '[Al1 Cd1 N3]' _cell_volume [64.6393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2657 1.0 Cd Cd1 1 0.5000 0.5000 0.6701 1.0 N N2 2 0.0000 0.5000 0.2672 1.0 N N3 1 0.5000 0.5000 0.1642 1.0 ]
Perov-5	14200	CsReO3	data_[Cs1Re1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0547] _cell_length_b [4.0547] _cell_length_c [4.0547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsReO3] _chemical_formula_sum '[Cs1 Re1 O3]' _cell_volume [66.6627] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]
Perov-5	3677	SbMoNOF	data_[Sb1Mo1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 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 [4.1333] _cell_length_b [4.1333] _cell_length_c [4.1333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SbMoNOF] _chemical_formula_sum '[Sb1 Mo1 N1 O1 F1]' _cell_volume [70.6145] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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	9744	BeBiSO2	data_[Be1Bi1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 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 [4.5695] _cell_length_b [4.5695] _cell_length_c [4.5695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeBiSO2] _chemical_formula_sum '[Be1 Bi1 S1 O2]' _cell_volume [95.4153] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2764 1.0 Bi Bi1 1 0.5000 0.5000 0.5392 1.0 S S2 1 0.0000 0.5000 0.1693 1.0 O O3 1 0.5000 0.0000 0.4381 1.0 O O4 1 0.5000 0.5000 0.0803 1.0 ]
Perov-5	14887	SrBO3	data_[Sr1B1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.5811] _cell_length_b [4.5811] _cell_length_c [4.5811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrBO3] _chemical_formula_sum '[Sr1 B1 O3]' _cell_volume [96.1443] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.4995 1.0 B B1 1 0.0000 0.0000 0.2954 1.0 O O2 2 0.0000 0.5000 0.3080 1.0 O O3 1 0.5000 0.5000 0.0025 1.0 ]

Perov-5

1886

CdGaNO2

data_[Cd1Ga1N1O2] 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 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 [4.2612] _cell_length_b [4.2612] _cell_length_c [4.2612] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdGaNO2] _chemical_formula_sum '[Cd1 Ga1 N1 O2]' _cell_volume [77.3761] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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

13058

TiNbO2F

data_[Ti1Nb1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9384] _cell_length_b [3.9384] _cell_length_c [3.9384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [TiNbO2F] _chemical_formula_sum '[Ti1 Nb1 O2 F1]' _cell_volume [61.0874] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1.0 Nb Nb1 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

5404

HfCrNOF

data_[Hf1Cr1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [4.1955] _cell_length_b [4.1955] _cell_length_c [4.1955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HfCrNOF] _chemical_formula_sum '[Hf1 Cr1 N1 O1 F1]' _cell_volume [73.8503] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 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

6841

Sc2N2O

data_[Sc2N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1091] _cell_length_b [4.1091] _cell_length_c [4.1091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Sc2N2O] _chemical_formula_sum '[Sc2 N2 O1]' _cell_volume [69.3822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2075 1.0 Sc Sc1 1 0.5000 0.5000 0.5303 1.0 N N2 2 0.0000 0.5000 0.4174 1.0 O O3 1 0.5000 0.5000 0.0129 1.0 ]

Perov-5

3545

SrScNOF

data_[Sr1Sc1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sc 1.3600 1.6000 0.8850 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 [4.2326] _cell_length_b [4.2326] _cell_length_c [4.2326] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SrScNOF] _chemical_formula_sum '[Sr1 Sc1 N1 O1 F1]' _cell_volume [75.8280] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.0000 1.0 Sc Sc1 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

4819

HgOsNOF

data_[Hg1Os1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 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 [4.0782] _cell_length_b [4.0782] _cell_length_c [4.0782] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [HgOsNOF] _chemical_formula_sum '[Hg1 Os1 N1 O1 F1]' _cell_volume [67.8291] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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

1490

SnAsNO2

data_[Sn1As1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 As 2.1800 1.1500 0.6600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8889] _cell_length_b [3.8889] _cell_length_c [3.8889] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnAsNO2] _chemical_formula_sum '[Sn1 As1 N1 O2]' _cell_volume [58.8151] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.0000 0.0000 0.0000 1.0 As As1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

3943

VFeNOF

data_[V1Fe1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 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 [3.9302] _cell_length_b [3.9302] _cell_length_c [3.9302] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [VFeNOF] _chemical_formula_sum '[V1 Fe1 N1 O1 F1]' _cell_volume [60.7076] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Fe Fe1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

17537

CrGeN3

data_[Cr1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8513] _cell_length_b [3.8513] _cell_length_c [3.8513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrGeN3] _chemical_formula_sum '[Cr1 Ge1 N3]' _cell_volume [57.1228] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5316 1.0 Ge Ge1 1 0.0000 0.0000 0.2099 1.0 N N2 2 0.0000 0.5000 0.4010 1.0 N N3 1 0.5000 0.5000 0.9502 1.0 ]

Perov-5

16520

LaGeN3

data_[La1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 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 [3.9512] _cell_length_b [3.9512] _cell_length_c [3.9512] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LaGeN3] _chemical_formula_sum '[La1 Ge1 N3]' _cell_volume [61.6874] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

15893

YZrO3

data_[Y1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2744] _cell_length_b [4.2744] _cell_length_c [4.2744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [YZrO3] _chemical_formula_sum '[Y1 Zr1 O3]' _cell_volume [78.0952] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5365 1.0 Zr Zr1 1 0.0000 0.0000 0.2194 1.0 O O2 2 0.0000 0.5000 0.3746 1.0 O O3 1 0.5000 0.5000 0.0102 1.0 ]

Perov-5

15715

LaSnO3

data_[La1Sn1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.5935] _cell_length_b [4.5935] _cell_length_c [4.5935] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaSnO3] _chemical_formula_sum '[La1 Sn1 O3]' _cell_volume [96.9268] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5777 1.0 Sn Sn1 1 0.0000 0.0000 0.2368 1.0 O O2 2 0.0000 0.5000 0.4324 1.0 O O3 1 0.5000 0.5000 0.0572 1.0 ]

Perov-5

7786

FeSiN2O

data_[Fe1Si1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 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 [3.5415] _cell_length_b [3.5415] _cell_length_c [3.5415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [FeSiN2O] _chemical_formula_sum '[Fe1 Si1 N2 O1]' _cell_volume [44.4195] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 1 0.0000 0.0000 0.0000 1.0 Si Si1 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

12771

CaReO2F

data_[Ca1Re1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [4.0942] _cell_length_b [4.0942] _cell_length_c [4.0942] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaReO2F] _chemical_formula_sum '[Ca1 Re1 O2 F1]' _cell_volume [68.6296] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 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

12694

SnHgO2F

data_[Sn1Hg1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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 [4.2632] _cell_length_b [4.2632] _cell_length_c [4.2632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SnHgO2F] _chemical_formula_sum '[Sn1 Hg1 O2 F1]' _cell_volume [77.4851] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 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

9794

YAuSO2

data_[Y1Au1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Au 2.5400 1.3500 1.0700 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 [4.4159] _cell_length_b [4.4159] _cell_length_c [4.4159] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YAuSO2] _chemical_formula_sum '[Y1 Au1 S1 O2]' _cell_volume [86.1107] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Au Au1 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

1311

SbIrNO2

data_[Sb1Ir1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Ir 2.2000 1.3500 0.7650 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9796] _cell_length_b [3.9796] _cell_length_c [3.9796] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SbIrNO2] _chemical_formula_sum '[Sb1 Ir1 N1 O2]' _cell_volume [63.0245] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5000 1.0 Ir Ir1 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

3009

Zn2NOF

data_[Zn2N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 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 [4.0082] _cell_length_b [4.0082] _cell_length_c [4.0082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [Zn2NOF] _chemical_formula_sum '[Zn2 N1 O1 F1]' _cell_volume [64.3954] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 1.0 Zn Zn1 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

5310

TaSiNOF

data_[Ta1Si1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 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 [4.1348] _cell_length_b [4.1348] _cell_length_c [4.1348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TaSiNOF] _chemical_formula_sum '[Ta1 Si1 N1 O1 F1]' _cell_volume [70.6911] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 1.0 Si Si1 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

8380

LiBSO2

data_[Li1B1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.7727] _cell_length_b [3.7727] _cell_length_c [3.7727] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiBSO2] _chemical_formula_sum '[Li1 B1 S1 O2]' _cell_volume [53.6961] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.9482 1.0 B B1 1 0.5000 0.5000 0.6427 1.0 S S2 1 0.0000 0.5000 0.4054 1.0 O O3 1 0.5000 0.0000 0.5196 1.0 O O4 1 0.5000 0.5000 0.9953 1.0 ]

Perov-5

2649

CdMoNO2

data_[Cd1Mo1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9789] _cell_length_b [3.9789] _cell_length_c [3.9789] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdMoNO2] _chemical_formula_sum '[Cd1 Mo1 N1 O2]' _cell_volume [62.9913] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0211 1.0 Mo Mo1 1 0.5000 0.5000 0.4576 1.0 N N2 1 0.0000 0.5000 0.3821 1.0 O O3 1 0.5000 0.0000 0.4774 1.0 O O4 1 0.5000 0.5000 0.9387 1.0 ]

Perov-5

8859

SiTeSO2

data_[Si1Te1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2190] _cell_length_b [4.2190] _cell_length_c [4.2190] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SiTeSO2] _chemical_formula_sum '[Si1 Te1 S1 O2]' _cell_volume [75.1004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.6127 1.0 Te Te1 1 0.0000 0.0000 0.8849 1.0 S S2 1 0.0000 0.5000 0.4082 1.0 O O3 1 0.5000 0.0000 0.6244 1.0 O O4 1 0.5000 0.5000 0.0090 1.0 ]

Perov-5

10191

LiTlSO2

data_[Li1Tl1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4454] _cell_length_b [4.4454] _cell_length_c [4.4454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiTlSO2] _chemical_formula_sum '[Li1 Tl1 S1 O2]' _cell_volume [87.8487] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.3040 1.0 Tl Tl1 1 0.5000 0.5000 0.5428 1.0 S S2 1 0.0000 0.5000 0.1117 1.0 O O3 1 0.5000 0.0000 0.4549 1.0 O O4 1 0.5000 0.5000 0.0279 1.0 ]

Perov-5

16879

TlMoN3

data_[Tl1Mo1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1932] _cell_length_b [4.1932] _cell_length_c [4.1932] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlMoN3] _chemical_formula_sum '[Tl1 Mo1 N3]' _cell_volume [73.7278] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Mo Mo1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

11006

ScOsO2F

data_[Sc1Os1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 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 [4.1300] _cell_length_b [4.1300] _cell_length_c [4.1300] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ScOsO2F] _chemical_formula_sum '[Sc1 Os1 O2 F1]' _cell_volume [70.4459] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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

17344

CsGeN3

data_[Cs1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [4.1920] _cell_length_b [4.1920] _cell_length_c [4.1920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsGeN3] _chemical_formula_sum '[Cs1 Ge1 N3]' _cell_volume [73.6639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

15582

NaAgO3

data_[Na1Ag1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2120] _cell_length_b [4.2120] _cell_length_c [4.2120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaAgO3] _chemical_formula_sum '[Na1 Ag1 O3]' _cell_volume [74.7260] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

8033

ZnPdN2O

data_[Zn1Pd1N2O1] 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 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9249] _cell_length_b [3.9249] _cell_length_c [3.9249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnPdN2O] _chemical_formula_sum '[Zn1 Pd1 N2 O1]' _cell_volume [60.4639] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5721 1.0 Pd Pd1 1 0.0000 0.0000 0.2474 1.0 N N2 2 0.0000 0.5000 0.4484 1.0 O O3 1 0.5000 0.5000 0.0498 1.0 ]

Perov-5

17636

CaZrN3

data_[Ca1Zr1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zr 1.3300 1.5500 0.8600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2263] _cell_length_b [4.2263] _cell_length_c [4.2263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaZrN3] _chemical_formula_sum '[Ca1 Zr1 N3]' _cell_volume [75.4897] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1.0 Zr Zr1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

3085

ScGaNOF

data_[Sc1Ga1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 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 [3.9207] _cell_length_b [3.9207] _cell_length_c [3.9207] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ScGaNOF] _chemical_formula_sum '[Sc1 Ga1 N1 O1 F1]' _cell_volume [60.2668] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ga Ga1 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

800

NiGeNO2

data_[Ni1Ge1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8431] _cell_length_b [3.8431] _cell_length_c [3.8431] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [NiGeNO2] _chemical_formula_sum '[Ni1 Ge1 N1 O2]' _cell_volume [56.7618] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 1 0.0000 0.0000 0.3130 1.0 Ge Ge1 1 0.5000 0.5000 0.4940 1.0 N N2 1 0.0000 0.5000 0.3892 1.0 O O3 1 0.5000 0.0000 0.4166 1.0 O O4 1 0.5000 0.5000 0.9640 1.0 ]

Perov-5

15026

NaInO3

data_[Na1In1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1131] _cell_length_b [4.1131] _cell_length_c [4.1131] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [NaInO3] _chemical_formula_sum '[Na1 In1 O3]' _cell_volume [69.5822] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

17772

NbGeN3

data_[Nb1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1479] _cell_length_b [4.1479] _cell_length_c [4.1479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [NbGeN3] _chemical_formula_sum '[Nb1 Ge1 N3]' _cell_volume [71.3675] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 1 0.5000 0.5000 0.5211 1.0 Ge Ge1 1 0.0000 0.0000 0.2266 1.0 N N2 2 0.0000 0.5000 0.4293 1.0 N N3 1 0.5000 0.5000 0.9783 1.0 ]

Perov-5

911

BeRuNO2

data_[Be1Ru1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 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 [3.8939] _cell_length_b [3.8939] _cell_length_c [3.8939] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [BeRuNO2] _chemical_formula_sum '[Be1 Ru1 N1 O2]' _cell_volume [59.0427] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.5000 0.5000 0.5000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 2 0.0000 0.5000 0.5000 1.0 ]

Perov-5

17042

TaSnN3

data_[Ta1Sn1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1714] _cell_length_b [4.1714] _cell_length_c [4.1714] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaSnN3] _chemical_formula_sum '[Ta1 Sn1 N3]' _cell_volume [72.5826] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5170 1.0 Sn Sn1 1 0.0000 0.0000 0.1620 1.0 N N2 2 0.0000 0.5000 0.4361 1.0 N N3 1 0.5000 0.5000 0.9849 1.0 ]

Perov-5

4732

CdPtNOF

data_[Cd1Pt1N1O1F1] 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 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 [4.3196] _cell_length_b [4.3196] _cell_length_c [4.3196] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CdPtNOF] _chemical_formula_sum '[Cd1 Pt1 N1 O1 F1]' _cell_volume [80.6017] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 1.0 Pt Pt1 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

9417

CaAuSO2

data_[Ca1Au1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.4120] _cell_length_b [4.4120] _cell_length_c [4.4120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaAuSO2] _chemical_formula_sum '[Ca1 Au1 S1 O2]' _cell_volume [85.8816] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.8760 1.0 Au Au1 1 0.5000 0.5000 0.5406 1.0 S S2 1 0.0000 0.5000 0.3253 1.0 O O3 1 0.5000 0.0000 0.6576 1.0 O O4 1 0.5000 0.5000 0.0363 1.0 ]

Perov-5

16000

CuOsO3

data_[Cu1Os1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8514] _cell_length_b [3.8514] _cell_length_c [3.8514] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CuOsO3] _chemical_formula_sum '[Cu1 Os1 O3]' _cell_volume [57.1272] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5266 1.0 Os Os1 1 0.0000 0.0000 0.1871 1.0 O O2 2 0.0000 0.5000 0.4207 1.0 O O3 1 0.5000 0.5000 0.0055 1.0 ]

Perov-5

14616

CrWO3

data_[Cr1W1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.8742] _cell_length_b [3.8742] _cell_length_c [3.8742] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CrWO3] _chemical_formula_sum '[Cr1 W1 O3]' _cell_volume [58.1515] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cr Cr0 1 0.5000 0.5000 0.5071 1.0 W W1 1 0.0000 0.0000 0.1787 1.0 O O2 2 0.0000 0.5000 0.4276 1.0 O O3 1 0.5000 0.5000 0.9913 1.0 ]

Perov-5

15098

KRhO3

data_[K1Rh1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0253] _cell_length_b [4.0253] _cell_length_c [4.0253] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [KRhO3] _chemical_formula_sum '[K1 Rh1 O3]' _cell_volume [65.2245] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0098 1.0 Rh Rh1 1 0.5000 0.5000 0.5367 1.0 O O2 2 0.0000 0.5000 0.4806 1.0 O O3 1 0.5000 0.5000 0.0116 1.0 ]

Perov-5

5095

TaInNOF

data_[Ta1In1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2568] _cell_length_b [4.2568] _cell_length_c [4.2568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaInNOF] _chemical_formula_sum '[Ta1 In1 N1 O1 F1]' _cell_volume [77.1369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2127 1.0 In In1 1 0.5000 0.5000 0.5437 1.0 N N2 1 0.5000 0.0000 0.3526 1.0 O O3 1 0.5000 0.5000 0.0135 1.0 F F4 1 0.0000 0.5000 0.3526 1.0 ]

Perov-5

17405

RbHgN3

data_[Rb1Hg1N3] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.6852] _cell_length_b [4.6852] _cell_length_c [4.6852] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [RbHgN3] _chemical_formula_sum '[Rb1 Hg1 N3]' _cell_volume [102.8466] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Hg Hg1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

1359

GaAgNO2

data_[Ga1Ag1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ag 1.9300 1.6000 1.0867 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 [3.9689] _cell_length_b [3.9689] _cell_length_c [3.9689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [GaAgNO2] _chemical_formula_sum '[Ga1 Ag1 N1 O2]' _cell_volume [62.5204] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 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

16956

HfInN3

data_[Hf1In1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2307] _cell_length_b [4.2307] _cell_length_c [4.2307] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfInN3] _chemical_formula_sum '[Hf1 In1 N3]' _cell_volume [75.7245] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

7681

Os2N2O

data_[Os2N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Os 2.2000 1.3000 0.6730 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9923] _cell_length_b [3.9923] _cell_length_c [3.9923] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [Os2N2O] _chemical_formula_sum '[Os2 N2 O1]' _cell_volume [63.6306] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Os Os0 1 0.0000 0.0000 0.5728 1.0 Os Os1 1 0.5000 0.5000 0.6814 1.0 N N2 2 0.0000 0.5000 0.5156 1.0 O O3 1 0.5000 0.5000 0.1522 1.0 ]

Perov-5

1362

MnSbNO2

data_[Mn1Sb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 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 [3.8315] _cell_length_b [3.8315] _cell_length_c [3.8315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [MnSbNO2] _chemical_formula_sum '[Mn1 Sb1 N1 O2]' _cell_volume [56.2474] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 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

13435

AgGeO2F

data_[Ag1Ge1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Ge 2.0100 1.2500 0.7700 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 [3.9064] _cell_length_b [3.9064] _cell_length_c [3.9064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [AgGeO2F] _chemical_formula_sum '[Ag1 Ge1 O2 F1]' _cell_volume [59.6127] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ge Ge1 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

10334

TiNbSO2

data_[Ti1Nb1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Nb 1.6000 1.4500 0.8200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2391] _cell_length_b [4.2391] _cell_length_c [4.2391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TiNbSO2] _chemical_formula_sum '[Ti1 Nb1 S1 O2]' _cell_volume [76.1747] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6273 1.0 Nb Nb1 1 0.0000 0.0000 0.7637 1.0 S S2 1 0.0000 0.5000 0.3957 1.0 O O3 1 0.5000 0.0000 0.6283 1.0 O O4 1 0.5000 0.5000 0.0473 1.0 ]

Perov-5

18924

ZrBiN3

data_[Zr1Bi1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3092] _cell_length_b [4.3092] _cell_length_c [4.3092] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrBiN3] _chemical_formula_sum '[Zr1 Bi1 N3]' _cell_volume [80.0206] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5300 1.0 Bi Bi1 1 0.0000 0.0000 0.1609 1.0 N N2 2 0.0000 0.5000 0.4332 1.0 N N3 1 0.5000 0.5000 0.0152 1.0 ]

Perov-5

11549

TaTiO2F

data_[Ta1Ti1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.9450] _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 [TaTiO2F] _chemical_formula_sum '[Ta1 Ti1 O2 F1]' _cell_volume [61.3979] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1.0 Ti Ti1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

17092

TaCdN3

data_[Ta1Cd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1752] _cell_length_b [4.1752] _cell_length_c [4.1752] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [TaCdN3] _chemical_formula_sum '[Ta1 Cd1 N3]' _cell_volume [72.7855] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1100 1.0 Cd Cd1 1 0.5000 0.5000 0.5639 1.0 N N2 2 0.0000 0.5000 0.1713 1.0 N N3 1 0.5000 0.5000 0.0554 1.0 ]

Perov-5

17444

V2N3

data_[V2N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.7992] _cell_length_b [3.7992] _cell_length_c [3.7992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [V2N3] _chemical_formula_sum '[V2 N3]' _cell_volume [54.8384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 V V1 1 0.5000 0.5000 0.5000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

7929

SiMoN2O

data_[Si1Mo1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 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 [3.9802] _cell_length_b [3.9802] _cell_length_c [3.9802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SiMoN2O] _chemical_formula_sum '[Si1 Mo1 N2 O1]' _cell_volume [63.0542] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 1.0 Mo Mo1 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

12721

ScBeO2F

data_[Sc1Be1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Be 1.5700 1.0500 0.5900 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.5773] _cell_length_b [3.5773] _cell_length_c [3.5773] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [ScBeO2F] _chemical_formula_sum '[Sc1 Be1 O2 F1]' _cell_volume [45.7776] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.9088 1.0 Be Be1 1 0.5000 0.5000 0.4801 1.0 O O2 1 0.5000 0.0000 0.5376 1.0 O O3 1 0.5000 0.5000 0.0202 1.0 F F4 1 0.0000 0.5000 0.5251 1.0 ]

Perov-5

16836

HfCdN3

data_[Hf1Cd1N3] 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 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2623] _cell_length_b [4.2623] _cell_length_c [4.2623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [HfCdN3] _chemical_formula_sum '[Hf1 Cd1 N3]' _cell_volume [77.4318] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cd Cd1 1 0.0000 0.0000 0.0000 1.0 N N2 3 0.0000 0.5000 0.5000 1.0 ]

Perov-5

13253

CsPtO2F

data_[Cs1Pt1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Pt 2.2800 1.3500 0.8050 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 [4.3520] _cell_length_b [4.3520] _cell_length_c [4.3520] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsPtO2F] _chemical_formula_sum '[Cs1 Pt1 O2 F1]' _cell_volume [82.4284] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pt Pt1 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

16484

MnRhN3

data_[Mn1Rh1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9593] _cell_length_b [3.9593] _cell_length_c [3.9593] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MnRhN3] _chemical_formula_sum '[Mn1 Rh1 N3]' _cell_volume [62.0662] _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 [ Mn Mn0 1 0.0000 0.0000 0.2753 1.0 Rh Rh1 1 0.5000 0.5000 0.5341 1.0 N N2 2 0.0000 0.5000 0.3493 1.0 N N3 1 0.5000 0.5000 0.9910 1.0 ]

Perov-5

17729

ZrPdN3

data_[Zr1Pd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Pd 2.2000 1.4000 0.8462 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2395] _cell_length_b [4.2395] _cell_length_c [4.2395] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZrPdN3] _chemical_formula_sum '[Zr1 Pd1 N3]' _cell_volume [76.1999] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2783 1.0 Pd Pd1 1 0.0000 0.0000 0.1057 1.0 N N2 2 0.0000 0.5000 0.1698 1.0 N N3 1 0.5000 0.5000 0.7683 1.0 ]

Perov-5

15547

MgNbO3

data_[Mg1Nb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0633] _cell_length_b [4.0633] _cell_length_c [4.0633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [MgNbO3] _chemical_formula_sum '[Mg1 Nb1 O3]' _cell_volume [67.0873] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Nb Nb1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

18602

CaGeN3

data_[Ca1Ge1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1764] _cell_length_b [4.1764] _cell_length_c [4.1764] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CaGeN3] _chemical_formula_sum '[Ca1 Ge1 N3]' _cell_volume [72.8436] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.7175 1.0 Ge Ge1 1 0.0000 0.0000 0.2432 1.0 N N2 2 0.0000 0.5000 0.2719 1.0 N N3 1 0.5000 0.5000 0.2197 1.0 ]

Perov-5

13373

CaSiO2F

data_[Ca1Si1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.9416] _cell_length_b [3.9416] _cell_length_c [3.9416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CaSiO2F] _chemical_formula_sum '[Ca1 Si1 O2 F1]' _cell_volume [61.2389] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0465 1.0 Si Si1 1 0.5000 0.5000 0.5326 1.0 O O2 1 0.5000 0.0000 0.4757 1.0 O O3 1 0.5000 0.5000 0.9648 1.0 F F4 1 0.0000 0.5000 0.4744 1.0 ]

Perov-5

5075

CsVNOF

data_[Cs1V1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 V 1.6300 1.3500 0.7775 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 [4.7220] _cell_length_b [4.7220] _cell_length_c [4.7220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [CsVNOF] _chemical_formula_sum '[Cs1 V1 N1 O1 F1]' _cell_volume [105.2904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 V V1 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

6716

HfMgN2O

data_[Hf1Mg1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Mg 1.3100 1.5000 0.8600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.2315] _cell_length_b [4.2315] _cell_length_c [4.2315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [HfMgN2O] _chemical_formula_sum '[Hf1 Mg1 N2 O1]' _cell_volume [75.7684] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.4917 1.0 Mg Mg1 1 0.0000 0.0000 0.2587 1.0 N N2 2 0.0000 0.5000 0.4022 1.0 O O3 1 0.5000 0.5000 0.9696 1.0 ]

Perov-5

14106

KRbO3

data_[K1Rb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Rb 0.8200 2.3500 1.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5802] _cell_length_b [4.5802] _cell_length_c [4.5802] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KRbO3] _chemical_formula_sum '[K1 Rb1 O3]' _cell_volume [96.0843] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 K K1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

9313

BaSnSO2

data_[Ba1Sn1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 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 [4.6320] _cell_length_b [4.6320] _cell_length_c [4.6320] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BaSnSO2] _chemical_formula_sum '[Ba1 Sn1 S1 O2]' _cell_volume [99.3796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.9528 1.0 Sn Sn1 1 0.5000 0.5000 0.5819 1.0 S S2 1 0.0000 0.5000 0.4050 1.0 O O3 1 0.5000 0.0000 0.5889 1.0 O O4 1 0.5000 0.5000 0.0191 1.0 ]

Perov-5

6397

RbAlN2O

data_[Rb1Al1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Al 1.6100 1.2500 0.6750 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 [4.3435] _cell_length_b [4.3435] _cell_length_c [4.3435] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAlN2O] _chemical_formula_sum '[Rb1 Al1 N2 O1]' _cell_volume [81.9465] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Al Al1 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

14434

CuSbO3

data_[Cu1Sb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [3.8499] _cell_length_b [3.8499] _cell_length_c [3.8499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CuSbO3] _chemical_formula_sum '[Cu1 Sb1 O3]' _cell_volume [57.0632] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Sb Sb1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

7059

CsPbN2O

data_[Cs1Pb1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 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 [4.6590] _cell_length_b [4.6590] _cell_length_c [4.6590] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsPbN2O] _chemical_formula_sum '[Cs1 Pb1 N2 O1]' _cell_volume [101.1298] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Pb Pb1 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

11926

SrHgO2F

data_[Sr1Hg1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [4.8201] _cell_length_b [4.8201] _cell_length_c [4.8201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrHgO2F] _chemical_formula_sum '[Sr1 Hg1 O2 F1]' _cell_volume [111.9893] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Hg Hg1 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

13114

RbAgO2F

data_[Rb1Ag1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ag 1.9300 1.6000 1.0867 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 [4.6933] _cell_length_b [4.6933] _cell_length_c [4.6933] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RbAgO2F] _chemical_formula_sum '[Rb1 Ag1 O2 F1]' _cell_volume [103.3764] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ag Ag1 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

7391

GaGeN2O

data_[Ga1Ge1N2O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Ge 2.0100 1.2500 0.7700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.9045] _cell_length_b [3.9045] _cell_length_c [3.9045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [GaGeN2O] _chemical_formula_sum '[Ga1 Ge1 N2 O1]' _cell_volume [59.5241] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 1 0.0000 0.0000 0.3687 1.0 Ge Ge1 1 0.5000 0.5000 0.6410 1.0 N N2 2 0.0000 0.5000 0.5417 1.0 O O3 1 0.5000 0.5000 0.1114 1.0 ]

Perov-5

18896

CoBN3

data_[Co1B1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [3.5780] _cell_length_b [3.5780] _cell_length_c [3.5780] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoBN3] _chemical_formula_sum '[Co1 B1 N3]' _cell_volume [45.8077] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.5000 0.5000 0.5232 1.0 B B1 1 0.0000 0.0000 0.3084 1.0 N N2 2 0.0000 0.5000 0.3569 1.0 N N3 1 0.5000 0.5000 0.9670 1.0 ]

Perov-5

511

LaInNO2

data_[La1In1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 In 1.7800 1.5500 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.5805] _cell_length_b [4.5805] _cell_length_c [4.5805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [LaInNO2] _chemical_formula_sum '[La1 In1 N1 O2]' _cell_volume [96.1004] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 In In1 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

10808

SrNiSO2

data_[Sr1Ni1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2460] _cell_length_b [4.2460] _cell_length_c [4.2460] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SrNiSO2] _chemical_formula_sum '[Sr1 Ni1 S1 O2]' _cell_volume [76.5510] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.0000 0.0000 0.9597 1.0 Ni Ni1 1 0.5000 0.5000 0.5773 1.0 S S2 1 0.0000 0.5000 0.4493 1.0 O O3 1 0.5000 0.0000 0.5218 1.0 O O4 1 0.5000 0.5000 0.0008 1.0 ]

Perov-5

2440

RhPbNO2

data_[Rh1Pb1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 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 [4.2898] _cell_length_b [4.2898] _cell_length_c [4.2898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [RhPbNO2] _chemical_formula_sum '[Rh1 Pb1 N1 O2]' _cell_volume [78.9409] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 1 0.0000 0.0000 0.3879 1.0 Pb Pb1 1 0.5000 0.5000 0.6270 1.0 N N2 1 0.0000 0.5000 0.4260 1.0 O O3 1 0.5000 0.0000 0.4829 1.0 O O4 1 0.5000 0.5000 0.1013 1.0 ]

Perov-5

3472

ZnBiNOF

data_[Zn1Bi1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Bi 2.0200 1.6000 1.0350 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 [4.0518] _cell_length_b [4.0518] _cell_length_c [4.0518] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ZnBiNOF] _chemical_formula_sum '[Zn1 Bi1 N1 O1 F1]' _cell_volume [66.5182] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Bi Bi1 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

13701

CaCrO3

data_[Ca1Cr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [4.2360] _cell_length_b [4.2360] _cell_length_c [4.2360] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaCrO3] _chemical_formula_sum '[Ca1 Cr1 O3]' _cell_volume [76.0118] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Cr Cr1 1 0.5000 0.5000 0.5000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

12865

VCuO2F

data_[V1Cu1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8407] _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 [123] _chemical_formula_structural [VCuO2F] _chemical_formula_sum '[V1 Cu1 O2 F1]' _cell_volume [56.6540] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 1 0.0000 0.0000 0.0000 1.0 Cu Cu1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

9122

CdRuSO2

data_[Cd1Ru1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ru 2.2000 1.3000 0.6610 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.2421] _cell_length_b [4.2421] _cell_length_c [4.2421] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [CdRuSO2] _chemical_formula_sum '[Cd1 Ru1 S1 O2]' _cell_volume [76.3369] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 1 0.0000 0.0000 0.9573 1.0 Ru Ru1 1 0.5000 0.5000 0.5909 1.0 S S2 1 0.0000 0.5000 0.3731 1.0 O O3 1 0.5000 0.0000 0.6731 1.0 O O4 1 0.5000 0.5000 0.0440 1.0 ]

Perov-5

223

TaCrNO2

data_[Ta1Cr1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [3.8393] _cell_length_b [3.8393] _cell_length_c [3.8393] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [TaCrNO2] _chemical_formula_sum '[Ta1 Cr1 N1 O2]' _cell_volume [56.5904] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1642 1.0 Cr Cr1 1 0.5000 0.5000 0.5035 1.0 N N2 1 0.0000 0.5000 0.4356 1.0 O O3 1 0.5000 0.0000 0.4288 1.0 O O4 1 0.5000 0.5000 0.9890 1.0 ]

Perov-5

11754

RhWO2F

data_[Rh1W1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.0735] _cell_length_b [4.0735] _cell_length_c [4.0735] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [RhWO2F] _chemical_formula_sum '[Rh1 W1 O2 F1]' _cell_volume [67.5930] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rh Rh0 1 0.0000 0.0000 0.0000 1.0 W W1 1 0.5000 0.5000 0.5000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

5065

TlSiNOF

data_[Tl1Si1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Si 1.9000 1.1000 0.5400 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 [4.3622] _cell_length_b [4.3622] _cell_length_c [4.3622] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [TlSiNOF] _chemical_formula_sum '[Tl1 Si1 N1 O1 F1]' _cell_volume [83.0074] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Si Si1 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

2997

ReRuNOF

data_[Re1Ru1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pmmm] _cell_length_a [3.9863] _cell_length_b [3.9863] _cell_length_c [3.9863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [ReRuNOF] _chemical_formula_sum '[Re1 Ru1 N1 O1 F1]' _cell_volume [63.3441] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Ru Ru1 1 0.0000 0.0000 0.0000 1.0 N N2 1 0.5000 0.5000 0.0000 1.0 O O3 1 0.0000 0.5000 0.5000 1.0 F F4 1 0.5000 0.0000 0.5000 1.0 ]

Perov-5

8392

SrTiSO2

data_[Sr1Ti1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 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 [P4/mmm] _cell_length_a [4.8206] _cell_length_b [4.8206] _cell_length_c [4.8206] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrTiSO2] _chemical_formula_sum '[Sr1 Ti1 S1 O2]' _cell_volume [112.0252] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 Ti Ti1 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

16882

ZnAuN3

data_[Zn1Au1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0077] _cell_length_b [4.0077] _cell_length_c [4.0077] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [ZnAuN3] _chemical_formula_sum '[Zn1 Au1 N3]' _cell_volume [64.3700] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.6997 1.0 Au Au1 1 0.0000 0.0000 0.2023 1.0 N N2 2 0.0000 0.5000 0.3216 1.0 N N3 1 0.5000 0.5000 0.1979 1.0 ]

Perov-5

10381

SnMoSO2

data_[Sn1Mo1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 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 [Pmm2] _cell_length_a [4.4286] _cell_length_b [4.4286] _cell_length_c [4.4286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [SnMoSO2] _chemical_formula_sum '[Sn1 Mo1 S1 O2]' _cell_volume [86.8533] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 1 0.5000 0.5000 0.5621 1.0 Mo Mo1 1 0.0000 0.0000 0.0700 1.0 S S2 1 0.0000 0.5000 0.3196 1.0 O O3 1 0.5000 0.0000 0.5471 1.0 O O4 1 0.5000 0.5000 0.0142 1.0 ]

Perov-5

17457

LaBiN3

data_[La1Bi1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3698] _cell_length_b [4.3698] _cell_length_c [4.3698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [LaBiN3] _chemical_formula_sum '[La1 Bi1 N3]' _cell_volume [83.4410] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.1371 1.0 Bi Bi1 1 0.5000 0.5000 0.5736 1.0 N N2 2 0.0000 0.5000 0.4751 1.0 N N3 1 0.5000 0.5000 0.0628 1.0 ]

Perov-5

8308

CsLaSO2

data_[Cs1La1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 La 1.1000 1.9500 1.1720 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 [5.0121] _cell_length_b [5.0121] _cell_length_c [5.0121] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CsLaSO2] _chemical_formula_sum '[Cs1 La1 S1 O2]' _cell_volume [125.9063] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 La La1 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

8158

YBSO2

data_[Y1B1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8698] _cell_length_b [3.8698] _cell_length_c [3.8698] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [YBSO2] _chemical_formula_sum '[Y1 B1 S1 O2]' _cell_volume [57.9502] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 B B1 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

15023

CoAuO3

data_[Co1Au1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.1220] _cell_length_b [4.1220] _cell_length_c [4.1220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [CoAuO3] _chemical_formula_sum '[Co1 Au1 O3]' _cell_volume [70.0384] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2055 1.0 Au Au1 1 0.5000 0.5000 0.4769 1.0 O O2 2 0.0000 0.5000 0.3744 1.0 O O3 1 0.5000 0.5000 0.9686 1.0 ]

Perov-5

513

LiAuNO2

data_[Li1Au1N1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Au 2.5400 1.3500 1.0700 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmm2] _cell_length_a [4.0982] _cell_length_b [4.0982] _cell_length_c [4.0982] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [LiAuNO2] _chemical_formula_sum '[Li1 Au1 N1 O2]' _cell_volume [68.8310] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2405 1.0 Au Au1 1 0.5000 0.5000 0.5207 1.0 N N2 1 0.0000 0.5000 0.4136 1.0 O O3 1 0.5000 0.0000 0.3937 1.0 O O4 1 0.5000 0.5000 0.9991 1.0 ]

Perov-5

4308

NaSrNOF

data_[Na1Sr1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 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 [4.8587] _cell_length_b [4.8587] _cell_length_c [4.8587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NaSrNOF] _chemical_formula_sum '[Na1 Sr1 N1 O1 F1]' _cell_volume [114.7007] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 1 0.0000 0.0000 0.0000 1.0 Sr Sr1 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

12647

SrBO2F

data_[Sr1B1O2F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [4.6603] _cell_length_b [4.6603] _cell_length_c [4.6603] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [SrBO2F] _chemical_formula_sum '[Sr1 B1 O2 F1]' _cell_volume [101.2135] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.5000 1.0 B B1 1 0.0000 0.0000 0.0000 1.0 O O2 2 0.0000 0.5000 0.5000 1.0 F F3 1 0.5000 0.5000 0.0000 1.0 ]

Perov-5

16493

MgBiN3

data_[Mg1Bi1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Bi 2.0200 1.6000 1.0350 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.3411] _cell_length_b [4.3411] _cell_length_c [4.3411] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [MgBiN3] _chemical_formula_sum '[Mg1 Bi1 N3]' _cell_volume [81.8085] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 0.0000 0.1032 1.0 Bi Bi1 1 0.5000 0.5000 0.3644 1.0 N N2 2 0.0000 0.5000 0.1955 1.0 N N3 1 0.5000 0.5000 0.8550 1.0 ]

Perov-5

3945

NbPbNOF

data_[Nb1Pb1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 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 [4.3801] _cell_length_b [4.3801] _cell_length_c [4.3801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [NbPbNOF] _chemical_formula_sum '[Nb1 Pb1 N1 O1 F1]' _cell_volume [84.0330] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.0000 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

16237

AlCdN3

data_[Al1Cd1N3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Cd 1.6900 1.5500 1.0900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.0133] _cell_length_b [4.0133] _cell_length_c [4.0133] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [AlCdN3] _chemical_formula_sum '[Al1 Cd1 N3]' _cell_volume [64.6393] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2657 1.0 Cd Cd1 1 0.5000 0.5000 0.6701 1.0 N N2 2 0.0000 0.5000 0.2672 1.0 N N3 1 0.5000 0.5000 0.1642 1.0 ]

Perov-5

14200

CsReO3

data_[Cs1Re1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0547] _cell_length_b [4.0547] _cell_length_c [4.0547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsReO3] _chemical_formula_sum '[Cs1 Re1 O3]' _cell_volume [66.6627] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 Re Re1 1 0.0000 0.0000 0.0000 1.0 O O2 3 0.0000 0.0000 0.5000 1.0 ]

Perov-5

3677

SbMoNOF

data_[Sb1Mo1N1O1F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 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 [4.1333] _cell_length_b [4.1333] _cell_length_c [4.1333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [47] _chemical_formula_structural [SbMoNOF] _chemical_formula_sum '[Sb1 Mo1 N1 O1 F1]' _cell_volume [70.6145] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 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

9744

BeBiSO2

data_[Be1Bi1S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 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 [4.5695] _cell_length_b [4.5695] _cell_length_c [4.5695] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [25] _chemical_formula_structural [BeBiSO2] _chemical_formula_sum '[Be1 Bi1 S1 O2]' _cell_volume [95.4153] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 0.2764 1.0 Bi Bi1 1 0.5000 0.5000 0.5392 1.0 S S2 1 0.0000 0.5000 0.1693 1.0 O O3 1 0.5000 0.0000 0.4381 1.0 O O4 1 0.5000 0.5000 0.0803 1.0 ]

Perov-5

14887

SrBO3

data_[Sr1B1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4mm] _cell_length_a [4.5811] _cell_length_b [4.5811] _cell_length_c [4.5811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [99] _chemical_formula_structural [SrBO3] _chemical_formula_sum '[Sr1 B1 O3]' _cell_volume [96.1443] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 1 0.5000 0.5000 0.4995 1.0 B B1 1 0.0000 0.0000 0.2954 1.0 O O2 2 0.0000 0.5000 0.3080 1.0 O O3 1 0.5000 0.5000 0.0025 1.0 ]