LMucko/crystallography-open-database huggingface dataset:
Synthesis and crystal structure of Na1-xGe3+z: a novel zeolite-like framework phase in the Na-Ge system.
Beekman, Matt; Kaduk, James A; Huang, Qing; Wong-Ng, Winnie; Yang, Zhi; Wang, Dongli; Nolas, George S; Chemical communications (Cambridge, England)  (2007) 837–839; doi:10.1039/b614048c

data_7101739
_publ_section_title
;
 Synthesis and crystal structure of Na1-xGe3+z: a novel zeolite-like
 framework phase in the Na-Ge system.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              837
_journal_page_last               839
_journal_paper_doi               10.1039/b614048c
_journal_year                    2007
_chemical_formula_sum            Ge
_chemical_formula_weight         72.59
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   5.6575(20)
_cell_length_b                   5.6575
_cell_length_c                   5.6575
_cell_volume                     181.08(19)
_pd_block_id                     2006-07-17T09:52|NAGE3_phase2|QHuang||
_pd_phase_name                   Ge
_cod_data_source_file            b614048c.txt
_cod_data_source_block           NAGE3RT_phase_2
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_database_code               7101739
Synthesis and structure of the new complex hydride Li2BH4NH2.
Chater, Philip A; David, William I F; Anderson, Paul A; Chemical communications (Cambridge, England)  (2007) 4770–4772; doi:10.1039/b711111h

data_7102291
_publ_section_title
;
 Synthesis and structure of the new complex hydride Li2BH4NH2.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4770
_journal_page_last               4772
_journal_paper_doi               10.1039/b711111h
_journal_year                    2007
_chemical_formula_structural     'Li2 B H4 N H2'
_chemical_formula_sum            'B H6 Li2 N'
_chemical_formula_weight         44.75
_chemical_name_systematic        'Dilithium borohydride amide'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            18
_cell_length_a                   14.48037(28)
_cell_length_b                   14.48037
_cell_length_c                   9.24483(30)
_cell_measurement_temperature    298
_cell_volume                     1678.76(8)
_diffrn_ambient_temperature      298
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.80162
_pd_phase_name                   Li2BH4NH2
_cod_data_source_file            b711111h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (73
times).

'_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 (162 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7102291
Selective deintercalation of apex over face-shared oxide ions in the topotactic reduction of Sr7Mn4O15 to Sr7Mn4O12.
Hayward, M A; Chemical communications (Cambridge, England)  (2004) 170–171; doi:10.1039/b312792c

data_7102429
_publ_section_title
;
 Selective deintercalation of apex over face-shared oxide ions in the
 topotactic reduction of Sr7Mn4O15 to Sr7Mn4O12.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              170
_journal_page_last               171
_journal_paper_doi               10.1039/b312792c
_journal_year                    2004
_chemical_formula_sum            'Mn4 O12 Sr7'
_chemical_formula_weight         1025.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.317(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.9540(15)
_cell_length_b                   9.6744(21)
_cell_length_c                   10.0411(23)
_cell_volume                     674.3869
_pd_block_id                     2003-10-17T10:30|RESTART-2P-2_phase1|||
_pd_phase_name                   Sr7mn4O15
_cod_data_source_file            b312792c.txt
_cod_data_source_block           RESTART-2P-2_phase_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7102429
Selective deintercalation of apex over face-shared oxide ions in the topotactic reduction of Sr7Mn4O15 to Sr7Mn4O12.
Hayward, M A; Chemical communications (Cambridge, England)  (2004) 170–171; doi:10.1039/b312792c

data_7102430
_publ_section_title
;
 Selective deintercalation of apex over face-shared oxide ions in the
 topotactic reduction of Sr7Mn4O15 to Sr7Mn4O12.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              170
_journal_page_last               171
_journal_paper_doi               10.1039/b312792c
_journal_year                    2004
_chemical_formula_sum            'O Sr'
_chemical_formula_weight         103.62
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.1432(12)
_cell_length_b                   5.1432
_cell_length_c                   5.1432
_cell_volume                     136.0498
_pd_block_id                     2003-10-17T10:30|RESTART-2P-2_phase2|||
_pd_phase_name                   SrO
_cod_data_source_file            b312792c.txt
_cod_data_source_block           RESTART-2P-2_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (24
times).

'_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 (168 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7102430
Hydrogenous materials using powder neutron diffraction: full structural determination of adsorbed water molecules in a zeolite.
Henry, Paul F; Weller, Mark T; Wilson, Chick C; Chemical communications (Cambridge, England)  (2008) 1557–1559; doi:10.1039/b719464a

data_7103013
_publ_section_title
;
 Hydrogenous materials using powder neutron diffraction: full
 structural determination of adsorbed water molecules in a zeolite.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1557
_journal_page_last               1559
_journal_paper_doi               10.1039/b719464a
_journal_year                    2008
_chemical_formula_sum            'Al2 Ca H10 O21 Si6'
_chemical_formula_weight         608.62
_chemical_name_systematic        ' ?'
_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                 105.5938(25)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.43605(22)
_cell_length_b                   17.3988(5)
_cell_length_c                   7.29555(21)
_cell_volume                     909.14(4)
_pd_block_id
2007-12-17T17:50|PUBLICATIONCONSTRAIN_phase1|Paul_Henry||
_pd_phase_name                   GOO
_cod_data_source_file            b719464a.txt
_cod_data_source_block           PUBLICATIONCONSTRAIN_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (150
times).

'_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 (117 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7103013
Hydrogenous materials using powder neutron diffraction: full structural determination of adsorbed water molecules in a zeolite.
Henry, Paul F; Weller, Mark T; Wilson, Chick C; Chemical communications (Cambridge, England)  (2008) 1557–1559; doi:10.1039/b719464a

data_7103014
_publ_section_title
;
 Hydrogenous materials using powder neutron diffraction: full
 structural determination of adsorbed water molecules in a zeolite.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1557
_journal_page_last               1559
_journal_paper_doi               10.1039/b719464a
_journal_year                    2008
_chemical_formula_sum            'O2 Si'
_chemical_formula_weight         60.08
_chemical_name_systematic        ' ?'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   4.9115(4)
_cell_length_b                   4.9115
_cell_length_c                   5.4038(8)
_cell_volume                     112.892(17)
_pd_block_id
2007-12-17T17:50|PUBLICATIONCONSTRAIN_phase2|Paul_Henry||
_pd_phase_name                   'quartz, low'
_cod_data_source_file            b719464a.txt
_cod_data_source_block           PUBLICATIONCONSTRAIN_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (6
times).

'_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 (7 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P32 2 1'
_cod_database_code               7103014
Effect of the nature of the metal on the breathing steps in MOFs with dynamic frameworks.
Millange, Franck; Guillou, Nathalie; Walton, Richard I; Grenèche, Jean-Marc; Margiolaki, Irène; Férey, Gérard; Chemical communications (Cambridge, England)  (2008) 4732–4734; doi:10.1039/b809419e

data_7103392
_publ_section_title
;
 Effect of the nature of the metal on the breathing steps in MOFs with
 dynamic frameworks.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4732
_journal_page_last               4734
_journal_paper_doi               10.1039/b809419e
_journal_year                    2008
_chemical_formula_sum            'C32 H16 Fe4 O20'
_chemical_formula_weight         943.854
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             08-04-23
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             08-04-23
_cell_angle_alpha                90.000
_cell_angle_beta                 114.625
_cell_angle_gamma                90.000
_cell_length_a                   21.2693
_cell_length_b                   6.7589
_cell_length_c                   6.8838
_cell_volume                     899.6
_cod_data_source_file            b809419e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11
;
_cod_original_formula_sum        'Fe4 O20 C32 H16'
_cod_database_code               7103392
Effect of the nature of the metal on the breathing steps in MOFs with dynamic frameworks.
Millange, Franck; Guillou, Nathalie; Walton, Richard I; Grenèche, Jean-Marc; Margiolaki, Irène; Férey, Gérard; Chemical communications (Cambridge, England)  (2008) 4732–4734; doi:10.1039/b809419e

data_7103393
_publ_section_title
;
 Effect of the nature of the metal on the breathing steps in MOFs with
 dynamic frameworks.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4732
_journal_page_last               4734
_journal_paper_doi               10.1039/b809419e
_journal_year                    2008
_chemical_formula_sum            'C32 H16 Fe4 O20'
_chemical_formula_weight         943.854
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             08-04-23
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             08-04-23
_cell_angle_alpha                109.856
_cell_angle_beta                 88.058
_cell_angle_gamma                103.967
_cell_length_a                   6.8865
_cell_length_b                   10.5579
_cell_length_c                   13.4662
_cell_volume                     892.4
_cod_data_source_file            b809419e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-15
;
_cod_original_formula_sum        'Fe4 O20 C32 H16'
_cod_database_code               7103393
Effect of the nature of the metal on the breathing steps in MOFs with dynamic frameworks.
Millange, Franck; Guillou, Nathalie; Walton, Richard I; Grenèche, Jean-Marc; Margiolaki, Irène; Férey, Gérard; Chemical communications (Cambridge, England)  (2008) 4732–4734; doi:10.1039/b809419e

data_7103394
_publ_section_title
;
 Effect of the nature of the metal on the breathing steps in MOFs with
 dynamic frameworks.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4732
_journal_page_last               4734
_journal_paper_doi               10.1039/b809419e
_journal_year                    2008
_chemical_formula_sum            'C64 H32 Fe8 O48'
_chemical_formula_weight         2015.704
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             08-04-23
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             08-04-23
_cell_angle_alpha                90.000
_cell_angle_beta                 96.305
_cell_angle_gamma                90.000
_cell_length_a                   19.3197
_cell_length_b                   15.0362
_cell_length_c                   6.8351
_cell_volume                     1973.5
_cod_data_source_file            b809419e.txt
_cod_data_source_block           3
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_original_formula_sum        'Fe8 O48 C64 H32'
_cod_database_code               7103394
Direct observation of space charge induced hydrogen ion insertion in nanoscale anatase TiO2.
Chan, Wing K; Borghols, Wouter J H; Mulder, Fokko M; Chemical communications (Cambridge, England)  (2008) 6342–6344; doi:10.1039/b812311j

data_7103589
_publ_section_title
;
 Direct observation of space charge induced hydrogen ion insertion in
 nanoscale anatase TiO2.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6342
_journal_page_last               6344
_journal_paper_doi               10.1039/b812311j
_journal_year                    2008
_chemical_formula_sum            'D0.09 O2 Ti'
_chemical_formula_weight         80.08
_chemical_name_common
'from D:/DATA/Gsas/Acidexp/finalsite/24FSITE-016A.EXP'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.78582(4)
_cell_length_b                   3.78582
_cell_length_c                   9.50739(24)
_cell_volume                     136.2640(30)
_pd_phase_name
'from D:/DATA/Gsas/Acidexp/finalsite/24FSITE-016A.EXP'
_cod_data_source_file            B812311J.txt
_cod_data_source_block           H009TiO2_publ
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_database_code               7103589
Order-disorder and displacive components in the ferroelectric-paraelectric phase transition of potassium titanyl phosphate KTiOPO4.
Yashima, Masatomo; Komatsu, Takafumi; Chemical communications (Cambridge, England) 34 (2009) 1070–1072; doi:10.1039/b817280c

data_7104206
_publ_section_title
;
 Order-disorder and displacive components in the
 ferroelectric-paraelectric phase transition of potassium titanyl
 phosphate KTiOPO4.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/b817280c
_journal_volume                  34
_journal_year                    2009
_chemical_name_common            'Pnna KTP'
_space_group_IT_number           52
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.98220(78)
_cell_length_b                   10.54179(54)
_cell_length_c                   6.51038(39)
_pd_phase_name                   'Pnna KTP'
_cod_data_source_file            b817280c.txt
_cod_data_source_block           1
_cod_database_code               7104206
Order-disorder and displacive components in the ferroelectric-paraelectric phase transition of potassium titanyl phosphate KTiOPO4.
Yashima, Masatomo; Komatsu, Takafumi; Chemical communications (Cambridge, England) 34 (2009) 1070–1072; doi:10.1039/b817280c

data_7104207
_publ_section_title
;
 Order-disorder and displacive components in the
 ferroelectric-paraelectric phase transition of potassium titanyl
 phosphate KTiOPO4.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/b817280c
_journal_volume                  34
_journal_year                    2009
_chemical_name_common            'Pnna KTP'
_space_group_IT_number           52
_symmetry_Int_Tables_number      52
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.96100(79)
_cell_length_b                   10.53218(54)
_cell_length_c                   6.49534(39)
_pd_phase_name                   'Pnna KTP'
_cod_data_source_file            b817280c.txt
_cod_data_source_block           2
_cod_database_code               7104207
Order-disorder and displacive components in the ferroelectric-paraelectric phase transition of potassium titanyl phosphate KTiOPO4.
Yashima, Masatomo; Komatsu, Takafumi; Chemical communications (Cambridge, England) 34 (2009) 1070–1072; doi:10.1039/b817280c

data_7104208
_publ_section_title
;
 Order-disorder and displacive components in the
 ferroelectric-paraelectric phase transition of potassium titanyl
 phosphate KTiOPO4.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/b817280c
_journal_volume                  34
_journal_year                    2009
_chemical_name_common            'P n a 21 KTP'
_space_group_IT_number           33
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.93969(96)
_cell_length_b                   6.48158(49)
_cell_length_c                   10.53899(65)
_pd_phase_name                   'P n a 21 KTP'
_cod_data_source_file            b817280c.txt
_cod_data_source_block           3
_cod_database_code               7104208
Order-disorder and displacive components in the ferroelectric-paraelectric phase transition of potassium titanyl phosphate KTiOPO4.
Yashima, Masatomo; Komatsu, Takafumi; Chemical communications (Cambridge, England) 34 (2009) 1070–1072; doi:10.1039/b817280c

data_7104209
_publ_section_title
;
 Order-disorder and displacive components in the
 ferroelectric-paraelectric phase transition of potassium titanyl
 phosphate KTiOPO4.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1070
_journal_page_last               1072
_journal_paper_doi               10.1039/b817280c
_journal_volume                  34
_journal_year                    2009
_chemical_name_common            'P n a 21 KTP'
_space_group_IT_number           33
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.90532(54)
_cell_length_b                   6.45983(27)
_cell_length_c                   10.5620(3)
_pd_phase_name                   'P n a 21 KTP'
_cod_data_source_file            b817280c.txt
_cod_data_source_block           4
_cod_database_code               7104209