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@FrederikLizakJohansen
FrederikLizakJohansen committed Sep 16, 2023
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37 changes: 37 additions & 0 deletions data/AntiFluorite_Co2O.cif
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data_image0
_chemical_formula_structural Co8O4
_chemical_formula_sum "Co8 O4"
_cell_length_a 4.86543
_cell_length_b 4.86543
_cell_length_c 4.86543
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90

_space_group_name_H-M_alt "P 1"
_space_group_IT_number 1

loop_
_space_group_symop_operation_xyz
'x, y, z'

loop_
_atom_site_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 Co1 1.0 0.25000 0.25000 0.25000 1.0000
Co Co2 1.0 0.75000 0.75000 0.25000 1.0000
Co Co3 1.0 0.75000 0.25000 0.75000 1.0000
Co Co4 1.0 0.25000 0.75000 0.75000 1.0000
Co Co5 1.0 0.25000 0.25000 0.75000 1.0000
Co Co6 1.0 0.75000 0.75000 0.75000 1.0000
Co Co7 1.0 0.25000 0.75000 0.25000 1.0000
Co Co8 1.0 0.75000 0.25000 0.25000 1.0000
O O1 1.0 0.00000 0.00000 0.00000 1.0000
O O2 1.0 0.00000 0.50000 0.50000 1.0000
O O3 1.0 0.50000 0.00000 0.50000 1.0000
O O4 1.0 0.50000 0.50000 0.00000 1.0000
71 changes: 71 additions & 0 deletions data/icsd_000001_cc.cif
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data_ICSD
_database_code_ICSH 1
_audit_creation_date 1986/07/25
_audit_update_record 2012/02/01
_chemical_name_systematic 'Oxotetratellurium Dichromate(III)'
_chemical_formula_structural '(Te4 O) (Cr2 O10)'
_chemical_formula_sum 'Cr2 O11 Te4'
_chemical_formula_weight 790.389
_publ_section_title
;
Cr2 Te4 O11: une structure a anions complexes (Cr2 O10)(1)
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,19638,1982)' 1976 32 * 175 180 ACBCAR
_publ_author_name 'Meunier, G.;Frit, B.;Galy, J.'
_cell_length_a 7.016(3)
_cell_length_b 7.545(3)
_cell_length_c 9.728(3)
_cell_angle_alpha 90.
_cell_angle_beta 99.69(5)
_cell_angle_gamma 90.
_cell_volume 507.61
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_Int_Tables_number 14
_symmetry_cell_setting monoclinic
_refine_ls_R_factor_all 0.034
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, -y+1/2, z+1/2'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cr 3
O -2
Te 4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Te1 Te 4 e 0.1397(1) 0.8599(1) 0.1762(1) 1. 0
Te2 Te 4 e 0.6723(1) 0.8618(2) 0.4158(1) 1. 0
Cr1 Cr 4 e 0.3192(3) 0.5019(3) 0.3842(2) 1. 0
O1 O 4 e 0.158(1) 0.649(1) 0.4866(7) 1. 0
O2 O 4 e 0.563(1) 0.641(2) 0.4517(8) 1. 0
O3 O 4 e 0.468(1) 0.375(1) 0.2623(8) 1. 0
O4 O 4 e 0.127(1) 0.314(1) 0.3429(9) 1. 0
O5 O 4 e 0.205(1) 0.644(1) 0.2121(7) 1. 0
O6 O 2 d 0.5 0 0.5 1. 0

#End of data_ICSD


111 changes: 111 additions & 0 deletions data/icsd_000029_cc.cif
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data_2ICSD
#Commerce on behalf of the United States. All rights reserved.
_database_code_ICSD 29
_audit_creation_date 1980/01/01
_audit_update_record 2008/02/01
_chemical_name_systematic 'Niobium Oxide'
_chemical_formula_structural 'Nb2 O5'
_chemical_formula_sum 'Nb2 O5'
_chemical_formula_weight 265.815
_publ_section_title 'Structure refinement of h-Nb2 O5'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,19638,1982)' 1976 32 * 764 767 ACBCAR
_publ_author_name 'Kato, K.'
_cell_length_a 21.153(7)
_cell_length_b 3.8233(5)
_cell_length_c 19.3560(50)
_cell_angle_alpha 90.
_cell_angle_beta 119.80(2)
_cell_angle_gamma 90.
_cell_volume 1358.4
_cell_formula_units_Z 14
_symmetry_space_group_name_H-M 'P 1 2/m 1'
_symmetry_Int_Tables_number 10
_symmetry_cell_setting monoclinic
_refine_ls_R_factor_all 0.052
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z'
2 '-x, -y, -z'
3 'x, -y, z'
4 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nb 5
O -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Nb1 Nb 2 i 0 0.2285(3) 0 0.5 0 0
Nb2 Nb 1 g 0.5 0 0.5 1. 0 0
Nb3 Nb 2 m 0.16430(3) 0 0.00353(3) 1. 0 0
Nb4 Nb 2 m 0.23623(3) 0 0.23134(3) 1. 0 0
Nb5 Nb 2 m 0.30284(3) 0 0.45456(3) 1. 0 0
Nb6 Nb 2 m 0.36087(3) 0 0.04553(3) 1. 0 0
Nb7 Nb 2 m 0.43325(3) 0 0.27741(4) 1. 0 0
Nb8 Nb 2 m 0.56270(3) 0 0.09346(3) 1. 0 0
Nb9 Nb 2 m 0.62943(3) 0 0.32219(3) 1. 0 0
Nb10 Nb 2 n 0.09353(3) 0.5 0.20187(3) 1. 0 0
Nb11 Nb 2 n 0.15921(3) 0.5 0.42410(3) 1. 0 0
Nb12 Nb 2 n 0.70330(3) 0.5 0.12414(3) 1. 0 0
Nb13 Nb 2 n 0.77056(3) 0.5 0.35151(3) 1. 0 0
Nb14 Nb 2 n 0.89895(3) 0.5 0.16353(3) 1. 0 0
Nb15 Nb 2 n 0.96461(3) 0.5 0.38928(4) 1. 0 0
O1 O 1 f 0 0.5 0.5 1. 0 1.16
O2 O 1 h 0.5 0.5 0.5 1. 0 1.26
O3 O 2 m 0.1180(2) 0 0.2012(2) 1. 0 0.56
O4 O 2 m 0.1867(2) 0 0.4314(2) 1. 0 0.45
O5 O 2 m 0.1931(2) 0 0.1067(3) 1. 0 0.7
O6 O 2 m 0.2639(2) 0 0.3395(3) 1. 0 0.75
O7 O 2 m 0.2619(2) 0 0.0139(3) 1. 0 0.73
O8 O 2 m 0.3257(3) 0 0.2417(3) 1. 0 0.92
O9 O 2 m 0.3971(3) 0 0.4790(3) 1. 0 0.93
O10 O 2 m 0.4032(2) 0 0.1497(3) 1. 0 0.74
O11 O 2 m 0.4624(3) 0 0.3833(3) 1. 0 1.07
O12 O 2 m 0.4611(2) 0 0.0382(2) 1. 0 0.4
O13 O 2 m 0.5344(2) 0 0.2954(3) 1. 0 0.85
O14 O 2 m 0.5898(2) 0 0.1959(2) 1. 0 0.63
O15 O 2 m 0.6701(2) 0 0.4306(2) 1. 0 0.65
O16 O 2 m 0.6707(2) 0 0.0961(2) 1. 0 0.36
O17 O 2 m 0.7411(2) 0 0.3357(2) 1. 0 0.46
O18 O 2 m 0.8858(2) 0 0.1341(2) 1. 0 0.49
O19 O 2 m 0.9412(2) 0 0.0303(2) 1. 0 0.68
O20 O 2 m 0.9638(3) 0 0.3798(3) 1. 0 0.97
O21 O 2 n 0.0608(2) 0.5 0.0837(3) 1. 0 0.91
O22 O 2 n 0.0668(2) 0.5 0.4051(3) 1. 0 0.89
O23 O 2 n 0.1327(2) 0.5 0.3122(2) 1. 0 0.67
O24 O 2 n 0.2062(2) 0.5 0.2184(2) 1. 0 0.45
O25 O 2 n 0.2764(2) 0.5 0.4504(2) 1. 0 0.44
O26 O 2 n 0.3551(2) 0.5 0.0113(2) 1. 0 0.44
O27 O 2 n 0.4275(3) 0.5 0.2616(3) 1. 0 0.87
O28 O 2 n 0.5855(2) 0.5 0.0884(2) 1. 0 0.44
O29 O 2 n 0.6535(2) 0.5 0.3176(2) 1. 0 0.39
O30 O 2 n 0.7263(2) 0.5 0.2257(3) 1. 0 0.69
O31 O 2 n 0.7987(2) 0.5 0.4577(3) 1. 0 0.78
O32 O 2 n 0.7917(2) 0.5 0.1318(3) 1. 0 0.73
O33 O 2 n 0.8613(3) 0.5 0.3614(3) 1. 0 0.95
O34 O 2 n 0.8474(2) 0.5 0.0283(2) 1. 0 0.46
O35 O 2 n 0.9280(2) 0.5 0.2664(3) 1. 0 0.83
O36 O 2 n -.0029(2) 0.5 0.1762(3) 1. 0 0.72

#End of data_2ICSD


139 changes: 139 additions & 0 deletions data/icsd_001504_cc_r6_lc_2.85_6_tetragonal.xyz
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