LMucko/crystallography-open-database huggingface dataset:
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300025
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.920(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8628(11)
_cell_length_b                   12.5928(16)
_cell_length_c                   13.3947(17)
_cell_measurement_temperature    298.0(10)
_cell_volume                     1430.2(3)
_diffrn_ambient_temperature      298.0(10)
_exptl_crystal_density_diffrn    2.035
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300025
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300026
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.820(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8408(9)
_cell_length_b                   12.5622(12)
_cell_length_c                   13.3577(13)
_cell_measurement_temperature    250.0(10)
_cell_volume                     1420.0(2)
_diffrn_ambient_temperature      250.0(10)
_exptl_crystal_density_diffrn    2.050
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300026
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300027
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.740(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8212(10)
_cell_length_b                   12.5368(14)
_cell_length_c                   13.3330(15)
_cell_measurement_temperature    200.0(10)
_cell_volume                     1412.0(3)
_diffrn_ambient_temperature      200.0(10)
_exptl_crystal_density_diffrn    2.061
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300027
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300028
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.622(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8004(10)
_cell_length_b                   12.4992(14)
_cell_length_c                   13.2985(15)
_cell_measurement_temperature    150.0(10)
_cell_volume                     1401.7(3)
_diffrn_ambient_temperature      150.0(10)
_exptl_crystal_density_diffrn    2.077
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300028
; Journal of Applied Crystallography 37 (2004) 791–797; doi:10.1107/S0021889804017832

data_2300029
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              791
_journal_page_last               797
_journal_paper_doi               10.1107/S0021889804017832
_journal_volume                  37
_journal_year                    2004
_chemical_formula_sum            'C6 H6 N12 O12'
_chemical_formula_weight         438.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7910(18)
_cell_length_b                   12.481(3)
_cell_length_c                   13.285(3)
_cell_measurement_temperature    100.0(10)
_cell_volume                     1397.2(5)
_diffrn_ambient_temperature      100.0(10)
_exptl_crystal_density_diffrn    2.083
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300029
Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 36 (2003) 1361–1367; doi:10.1107/S0021889803017515

data_2300030
_publ_section_title
;
 Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using
 isotopic substitution and powder neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_paper_doi               10.1107/S0021889803017515
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe Ni0.5 O4 P'
_chemical_formula_weight         180.17
_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                 90.8913(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.98709(4)
_cell_length_b                   4.72008(3)
_cell_length_c                   10.35700(8)
_cell_volume                     292.649(4)
_cod_data_source_file            he0320.cif
_cod_data_source_block           58NI_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 (60 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (60
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 (68 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        292.64883
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Fe1.00 Ni0.50 O4 P'
_cod_database_code               2300030
Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 36 (2003) 1361–1367; doi:10.1107/S0021889803017515

data_2300031
_publ_section_title
;
 Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using
 isotopic substitution and powder neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_paper_doi               10.1107/S0021889803017515
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe Ni0.5 O4 P'
_chemical_formula_weight         180.17
_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                 90.8902(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.987146(18)
_cell_length_b                   4.720383(16)
_cell_length_c                   10.35681(3)
_cell_volume                     292.6649(16)
_cod_data_source_file            he0320.cif
_cod_data_source_block           60NI_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 (60 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (60
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 (68 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        292.66483
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Fe1.00 Ni0.50 O4 P'
_cod_database_code               2300031
Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 36 (2003) 1361–1367; doi:10.1107/S0021889803017515

data_2300032
_publ_section_title
;
 Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using
 isotopic substitution and powder neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_paper_doi               10.1107/S0021889803017515
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe Ni0.5 O4 P'
_chemical_formula_weight         180.17
_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                 90.8886(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.98729(5)
_cell_length_b                   4.71923(4)
_cell_length_c                   10.35671(8)
_cell_volume                     292.598(4)
_cod_data_source_file            he0320.cif
_cod_data_source_block           62NI_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 (60 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (60
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 (68 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        292.5976
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Fe1.00 Ni0.50 O4 P'
_cod_database_code               2300032
Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 36 (2003) 1361–1367; doi:10.1107/S0021889803017515

data_2300033
_publ_section_title
;
 Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using
 isotopic substitution and powder neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_paper_doi               10.1107/S0021889803017515
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe3 O8 P2'
_chemical_formula_weight         357.48
_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                 99.348(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.8828(3)
_cell_length_b                   11.1738(3)
_cell_length_c                   6.14402(18)
_cell_volume                     601.72(3)
_cod_data_source_file            he0320.cif
_cod_data_source_block           Fe3(PO4)2_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 (48 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (48
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 (27 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        601.72443
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2300033
Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 36 (2003) 1361–1367; doi:10.1107/S0021889803017515

data_2300034
_publ_section_title
;
 Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using
 isotopic substitution and powder neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_paper_doi               10.1107/S0021889803017515
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe2 O7 P2'
_chemical_formula_weight         285.64
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.43(4)
_cell_angle_beta                 103.80(4)
_cell_angle_gamma                92.49(6)
_cell_formula_units_Z            2
_cell_length_a                   6.643(3)
_cell_length_b                   8.447(5)
_cell_length_c                   4.495(3)
_cell_volume                     244.7(2)
_cod_data_source_file            he0320.cif
_cod_data_source_block           ISO191A_phase_2
_cod_original_cell_volume        244.66275
_cod_database_code               2300034
Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 36 (2003) 1361–1367; doi:10.1107/S0021889803017515

data_2300035
_publ_section_title
;
 Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using
 isotopic substitution and powder neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_paper_doi               10.1107/S0021889803017515
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Fe Ni0.5 O4 P'
_chemical_formula_weight         180.17
_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                 90.8909(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.98701(2)
_cell_length_b                   4.719891(17)
_cell_length_c                   10.35657(4)
_cell_volume                     292.6209(18)
_cod_data_source_file            he0320.cif
_cod_data_source_block           MULTI_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 (60 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (60
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 (68 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        292.62106
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Fe1.00 Ni0.50 O4 P'
_cod_database_code               2300035
Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using isotopic substitution and powder neutron diffraction
Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.; Journal of Applied Crystallography 36 (2003) 1361–1367; doi:10.1107/S0021889803017515

data_2300036
_publ_section_title
;
 Determination of the cation distribution in Fe~2~Ni(PO~4~)~2~ using
 isotopic substitution and powder neutron diffraction
;
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1361
_journal_page_last               1367
_journal_paper_doi               10.1107/S0021889803017515
_journal_volume                  36
_journal_year                    2003
_chemical_formula_sum            'Co0.5 Fe O4 P'
_chemical_formula_weight         180.28
_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                 90.8909(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.98701(2)
_cell_length_b                   4.719891(17)
_cell_length_c                   10.35657(4)
_cell_volume                     292.6209(18)
_cod_data_source_file            he0320.cif
_cod_data_source_block           MULTI_phase_2
_cod_original_cell_volume        292.62106
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Co0.50 Fe1.00 O4 P'
_cod_database_code               2300036