LMucko/crystallography-open-database huggingface dataset:
A facile preparation of mullite [Al(2)(Al(2.8)Si(1.2))O(9.6)] nanowires by B(2)O(3)-doped molten salts synthesis.
Zhang, Pengyu; Liu, Jiachen; Du, Haiyan; Li, Sha; Xu, Rui; Chemical communications (Cambridge, England) 46 (2010) 3988–3990; doi:10.1039/b927556h

data_7105575
_publ_section_title
;
 A facile preparation of mullite [Al(2)(Al(2.8)Si(1.2))O(9.6)]
 nanowires by B(2)O(3)-doped molten salts synthesis.
;
_journal_issue                   22
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3988
_journal_page_last               3990
_journal_paper_doi               10.1039/b927556h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_structural     'Al2 (Al2.8 Si1.2) O9.6'
_chemical_formula_sum            'Al4.8 O9.6 Si1.2'
_chemical_name_mineral           Mullite
_chemical_name_systematic
;
Aluminium Silicon Oxide (4.8/1.2/9.6)
;
_space_group_IT_number           55
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_date             1992/08/20
_audit_update_record             1998/06/29
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   7.588(2)
_cell_length_b                   7.688(2)
_cell_length_c                   2.8895(6)
_cell_volume                     168.56(7)
_refine_ls_R_factor_all          .037
_cod_data_source_file            b927556h.txt
_cod_data_source_block           66263-ICSD
_cod_original_cell_volume        168.56
_cod_database_code               7105575
Low temperature crystal structures of apatite oxygen-conductors containing interstitial oxygen.
León-Reina, L; Porras-Vázquez, J M; Losilla, E. R.; Sheptyakov, D. V.; Llobet, A.; Aranda, M. A. G.; Dalton transactions (Cambridge, England : 2003)  (2007) 2058–2064; doi:

data_7004821
_publ_section_title
;
 Low temperature crystal structures of apatite oxygen-conductors
 containing interstitial oxygen.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2058
_journal_page_last               2064
_journal_year                    2007
_chemical_formula_sum            'Ge La1.44 O4.39 Sr0.23'
_chemical_formula_weight         362.78
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.8914(6)
_cell_length_b                   9.8914
_cell_length_c                   7.3184(5)
_cell_volume                     620.10(6)
_pd_block_id
2006-11-06T16:15|La865Sr135Ge_LT_phase1|M._A._G._Aranda||
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_cod_data_source_file            1.cif
_cod_data_source_block           La865Sr135Ge_LT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (324
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (103 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        620.10(10)
_cod_database_code               7004821
Low temperature crystal structures of apatite oxygen-conductors containing interstitial oxygen.
León-Reina, L; Porras-Vázquez, J M; Losilla, E. R.; Sheptyakov, D. V.; Llobet, A.; Aranda, M. A. G.; Dalton transactions (Cambridge, England : 2003)  (2007) 2058–2064; doi:

data_7004822
_publ_section_title
;
 Low temperature crystal structures of apatite oxygen-conductors
 containing interstitial oxygen.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2058
_journal_page_last               2064
_journal_year                    2007
_chemical_formula_sum            'La4.32 O13.13 Si3 Sr0.68'
_chemical_formula_weight         954.19
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   9.69541(16)
_cell_length_b                   9.69541
_cell_length_c                   7.21843(12)
_cell_volume                     587.632(14)
_pd_block_id
2006-11-06T16:10|La865Sr135Si_LT_phase1|M._A._G._Aranda||
_pd_phase_name
'from C:/Rietveld/Jose_Manuel/La_Sr_Si/SXRPD-NPD/LA865SI.EXP'
_cod_data_source_file            2.cif
_cod_data_source_block           La865Sr135Si_LT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (335
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (222 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        587.633(25)
_cod_database_code               7004822
Low temperature crystal structures of apatite oxygen-conductors containing interstitial oxygen.
León-Reina, L; Porras-Vázquez, J M; Losilla, E. R.; Sheptyakov, D. V.; Llobet, A.; Aranda, M. A. G.; Dalton transactions (Cambridge, England : 2003)  (2007) 2058–2064; doi:

data_7004823
_publ_section_title
;
 Low temperature crystal structures of apatite oxygen-conductors
 containing interstitial oxygen.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2058
_journal_page_last               2064
_journal_year                    2007
_chemical_formula_sum            'La1.55 O4.33 Si'
_chemical_formula_weight         313.41
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.7158(5)
_cell_length_b                   9.7158
_cell_length_c                   7.1884(4)
_cell_volume                     587.65(4)
_pd_block_id
2006-11-06T16:18|La933Si6O26_LT_phase1|M.A.G._Aranda||
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_cod_data_source_file            3.cif
_cod_data_source_block           La933Si6O26_LT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (152
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        587.65(9)
_cod_database_code               7004823
Low temperature crystal structures of apatite oxygen-conductors containing interstitial oxygen.
León-Reina, L; Porras-Vázquez, J M; Losilla, E. R.; Sheptyakov, D. V.; Llobet, A.; Aranda, M. A. G.; Dalton transactions (Cambridge, England : 2003)  (2007) 2058–2064; doi:

data_7004824
_publ_section_title
;
 Low temperature crystal structures of apatite oxygen-conductors
 containing interstitial oxygen.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2058
_journal_page_last               2064
_journal_year                    2007
_chemical_formula_sum            'Ge La1.44 O4.39 Sr0.23'
_chemical_formula_weight         362.78
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.8914(6)
_cell_length_b                   9.8914
_cell_length_c                   7.3184(5)
_cell_volume                     620.10(6)
_pd_block_id
2006-11-06T16:15|La865Sr135Ge_LT_phase1|M._A._G._Aranda||
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_cod_duplicate_entry             7004821
_cod_data_source_file            4.cif
_cod_data_source_block           La865Sr135Ge_LT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (324
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (103 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        620.10(10)
_cod_database_code               7004824
Low temperature crystal structures of apatite oxygen-conductors containing interstitial oxygen.
León-Reina, L; Porras-Vázquez, J M; Losilla, E. R.; Sheptyakov, D. V.; Llobet, A.; Aranda, M. A. G.; Dalton transactions (Cambridge, England : 2003)  (2007) 2058–2064; doi:

data_7004825
_publ_section_title
;
 Low temperature crystal structures of apatite oxygen-conductors
 containing interstitial oxygen.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2058
_journal_page_last               2064
_journal_year                    2007
_chemical_formula_sum            'La4.32 O13.13 Si3 Sr0.68'
_chemical_formula_weight         954.19
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            2
_cell_length_a                   9.69541(16)
_cell_length_b                   9.69541
_cell_length_c                   7.21843(12)
_cell_volume                     587.632(14)
_pd_block_id
2006-11-06T16:10|La865Sr135Si_LT_phase1|M._A._G._Aranda||
_pd_phase_name
'from C:/Rietveld/Jose_Manuel/La_Sr_Si/SXRPD-NPD/LA865SI.EXP'
_cod_duplicate_entry             7004822
_cod_data_source_file            5.cif
_cod_data_source_block           La865Sr135Si_LT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (335
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (222 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        587.633(25)
_cod_database_code               7004825
Low temperature crystal structures of apatite oxygen-conductors containing interstitial oxygen.
León-Reina, L; Porras-Vázquez, J M; Losilla, E. R.; Sheptyakov, D. V.; Llobet, A.; Aranda, M. A. G.; Dalton transactions (Cambridge, England : 2003)  (2007) 2058–2064; doi:

data_7004826
_publ_section_title
;
 Low temperature crystal structures of apatite oxygen-conductors
 containing interstitial oxygen.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2058
_journal_page_last               2064
_journal_year                    2007
_chemical_formula_sum            'La1.55 O4.33 Si'
_chemical_formula_weight         313.41
_chemical_name_systematic        ' ?'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   9.7158(5)
_cell_length_b                   9.7158
_cell_length_c                   7.1884(4)
_cell_volume                     587.65(4)
_pd_block_id
2006-11-06T16:18|La933Si6O26_LT_phase1|M.A.G._Aranda||
_pd_phase_name
'from C:/RIETVELD/Apatito/SINQ_02/La9.55Si/La955Si6_RT/LA955SI.EXP'
_cod_duplicate_entry             7004823
_cod_data_source_file            6.cif
_cod_data_source_block           La933Si6O26_LT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (152
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        587.65(9)
_cod_database_code               7004826
A new high pressure phase of sodium formate dihydrate; an experimental and computational study.
Walker, Martin; Morrison, Carole A.; Allan, David R.; Pulham, Colin R.; Marshall, William G.; Dalton transactions (Cambridge, England : 2003)  (2007) 2014–2019; doi:10.1039/b613444k

data_7004911
_publ_section_title
;
 A new high pressure phase of sodium formate dihydrate; an experimental
 and computational study.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2014
_journal_page_last               2019
_journal_paper_doi               10.1039/b613444k
_journal_year                    2007
_chemical_formula_sum            'C D5 Na O4'
_chemical_formula_weight         109.07
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.806(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.6914(9)
_cell_length_b                   3.51868(27)
_cell_length_c                   8.1102(9)
_cell_volume                     203.79(4)
_computing_structure_refinement  GSAS
_pd_block_id
2006-09-05T14:11|PRL48258_63_11TNS_PA_phase1|Bill_Marshall||
_pd_phase_name                   'Sodium formate dihydrate (P21)'
_refine_ls_goodness_of_fit_all   1.10
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_restraints     7
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            b613444k.txt
_cod_data_source_block           pd1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (77
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (62 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        203.786(23)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7004911
Experimental electron density study of a complex between copper(II) and the antibacterial quinolone family member ciprofloxacin.
Overgaard, Jacob; Turel, Iztok; Hibbs, David E.; Dalton transactions (Cambridge, England : 2003)  (2007) 2171–2178; doi:10.1039/b700248c

data_7005287
_publ_section_title
;
 Experimental electron density study of a complex between copper(II)
 and the antibacterial quinolone family member ciprofloxacin.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2171
_journal_page_last               2178
_journal_paper_doi               10.1039/b700248c
_journal_year                    2007
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 92.580
_cell_angle_gamma                90.000
_cell_length_a                   14.8684
_cell_length_b                   14.8724
_cell_length_c                   10.3644
_cell_volume                     2289.544
_cod_data_source_file            b700248c.txt
_cod_data_source_block           CUCF
_cod_database_code               7005287
Ca2+/vacancies and O2?/F? ordering in new oxyfluoride pyrochlores Li2xCa1.5?x?0.5?xM2O6F (M = Nb,Ta) for 0 ?x? 0.5
Françoise Le Berre; Marie-Pierre Crosnier-Lopez; Cyrille Galven; Jean-Louis Fourquet; Christophe Legein; Monique Body; Jean-Yves Buzaré; Dalton Transactions  (2007) 2457–; doi:10.1039/b701863k

data_7005392
_publ_section_title
;
 Ca2+/vacancies and O2?/F? ordering in new oxyfluoride pyrochlores
 Li2xCa1.5?x?0.5?xM2O6F (M = Nb,Ta) for 0 ?x? 0.5
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2457
_journal_paper_doi               10.1039/b701863k
_journal_year                    2007
_chemical_formula_sum            'Ca16 F8 Nb16 O48'
_chemical_formula_weight         3047.709
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           'F 4d 2 3 -1d'
_space_group_name_H-M_alt        'F d -3 m :1'
_audit_creation_date             06-11-14
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             06-11-14
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.444(2)
_cell_length_b                   10.444(2)
_cell_length_c                   10.444(2)
_cell_volume                     1139.2(4)
_cod_data_source_file            b701863k-Nb_Fd3m.cif
_cod_data_source_block           XXXX
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-07

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
;
_cod_original_sg_symbol_Hall     F_4d_2_3_-1d
_cod_original_formula_sum        'F8 O48 Nb16 Ca16'
_cod_database_code               7005392
Ca2+/vacancies and O2?/F? ordering in new oxyfluoride pyrochlores Li2xCa1.5?x?0.5?xM2O6F (M = Nb,Ta) for 0 ?x? 0.5
Françoise Le Berre; Marie-Pierre Crosnier-Lopez; Cyrille Galven; Jean-Louis Fourquet; Christophe Legein; Monique Body; Jean-Yves Buzaré; Dalton Transactions  (2007) 2457–; doi:10.1039/b701863k

data_7005393
_publ_section_title
;
 Ca2+/vacancies and O2?/F? ordering in new oxyfluoride pyrochlores
 Li2xCa1.5?x?0.5?xM2O6F (M = Nb,Ta) for 0 ?x? 0.5
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2457
_journal_paper_doi               10.1039/b701863k
_journal_year                    2007
_chemical_formula_sum            'Ca12 F8 Nb16 O48'
_chemical_formula_weight         2887.402
_space_group_crystal_system      cubic
_space_group_IT_number           212
_space_group_name_Hall           'P 4acd 2ab 3'
_space_group_name_H-M_alt        'P 43 3 2'
_audit_creation_date             06-11-14
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             06-11-14
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.4506(7)
_cell_length_b                   10.4506(7)
_cell_length_c                   10.4506(7)
_cell_volume                     1141.36(13)
_cod_data_source_file            b701863k-Nb_P4332.cif
_cod_data_source_block           Ca1.5N
_cod_depositor_comments
;
 Removing the '_geom_contact' loop since it contained an incorrect number of
 values. The values themselves were incorrect as well.

 Antanas Vaitkus,
 2017-03-02
;
_cod_original_cell_volume        1141.4(1)
_cod_original_sg_symbol_Hall     P_4acd_2ab_3
_cod_original_formula_sum        'Nb16 Ca12 O48 F8'
_cod_database_code               7005393