LMucko/crystallography-open-database huggingface dataset:
Sr~2~Fe~2~F~10~.H~2~O, the First Hydrated Strontium Iron(III) Fluoride
Jean-Marc Le Meins; Annie Hemon-Ribaud; Georges Courbion; Acta Crystallographica Section C 53 (1997) 1165–1166; doi:

data_2006462
_publ_section_title
;
Sr~2~Fe~2~F~10~.H~2~O, the First Hydrated Strontium Iron(III) Fluoride
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1165
_journal_page_last               1166
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'F10 Fe2 H2 O Sr2'
_chemical_formula_weight         494.93
_chemical_name_common            'hydrated strontium iron (III) fluoride'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.848(2)
_cell_length_b                   19.867(4)
_cell_length_c                   10.773(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1679.7(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.914
_refine_ls_R_factor_obs          .0321
_refine_ls_wR_factor_obs         .0683
_cod_depositor_comments
;
 Changing _atom_site_type_symbol data item values that correspond
 to oxygen atoms from 'Ox' to 'O'.

 Antanas Vaitkus,
 2017-02-07
;
_cod_original_sg_symbol_H-M      'C m c a '
_cod_original_formula_sum        'Sr2 Fe2 F10, H2 O'
_cod_database_code               2006462
Unusual Substitution of -SCH~3~ by -OH in 9,10-Dihydrophenanthrene
Sarkhel, Sanjay; Goel, Atul; Ram, Vishnu J.; Chaudhuri, Siddhartha; Maulik, Prakas R.; Acta Crystallographica Section C  (1997) 1713–1714; doi:10.1107/S010827019700869X

data_2006644
_publ_section_title
;
Unusual Substitution of -SCH~3~ by -OH in 9,10-Dihydrophenanthrene
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1713
_journal_page_last               1714
_journal_paper_doi               10.1107/S010827019700869X
_journal_volume                  C53
_journal_year                    1997
_chemical_formula_sum            'C23 H19 Cl O4'
_chemical_formula_weight         394.83
_chemical_melting_point          434.1(10)
_chemical_name_common            9,10-dihydrophenanthrene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.332(12)
_cell_angle_beta                 104.167(8)
_cell_angle_gamma                97.458(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9047(7)
_cell_length_b                   9.6102(13)
_cell_length_c                   12.9962(15)
_cell_measurement_temperature    293(2)
_cell_volume                     982.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.335
_refine_ls_R_factor_obs          .0646
_refine_ls_wR_factor_obs         .2228
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '160-162 \%C' was changed to
'434.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2006644
Cs~3~H(SeO~4~)~2~ at 300K by High-Resolution Neutron Powder Diffraction
Sonntag, Rainer; Melzer, Rolf; Wessels, Thomas; Radaelli, Pablo G.; Acta Crystallographica Section C 53 (1997) 1529–1531; doi:10.1107/S0108270197007749

data_2006646
_publ_section_title
;
 Cs~3~H(SeO~4~)~2~ at 300K by High-Resolution Neutron Powder
 Diffraction
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1529
_journal_page_last               1531
_journal_paper_doi               10.1107/S0108270197007749
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Cs3 H(Se O4)2'
_chemical_formula_sum            'Cs3 H O8 Se2'
_chemical_formula_weight         685.63
_chemical_name_systematic
;
Tricaesiumhydrogendiselenide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.448(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.8883(4)
_cell_length_b                   6.38770(10)
_cell_length_c                   8.4404(3)
_cell_measurement_temperature    300
_cell_volume                     542.56(3)
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 1992)'
_diffrn_ambient_temperature      300
_diffrn_measurement_method       'backscattering geometry'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         reactor
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.5946
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     31
_cod_data_source_file            br1168.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               2006646
Fe~3~W~3~N: a Rietveld Refinement Using X-ray Powder Diffraction
Weil, Kenneth S.; Kumta, Prashant N.; Acta Crystallographica Section C 53 (1997) 1745–1748; doi:10.1107/S0108270197008305

data_2006775
_publ_section_title
;
 Fe~3~W~3~N: a Rietveld Refinement Using X-ray Powder Diffraction
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1745
_journal_page_last               1748
_journal_paper_doi               10.1107/S0108270197008305
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Fe3 W3 N'
_chemical_formula_sum            'Fe3 N W3'
_chemical_formula_weight         733.11
_chemical_name_systematic        '    iron tungsten nitride'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   11.1104(2)
_cell_length_b                   11.1104(2)
_cell_length_c                   11.1104(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293
_cell_measurement_theta_max      120
_cell_measurement_theta_min      10
_cell_volume                     1371.48(4)
_computing_cell_refinement       'RIETAN 94 (Izumi, 1993; Kim & Izumi, 1994)'
_computing_data_collection       'KaleidaGraph (Abelbeck Software, 1994)'
_computing_data_reduction        'KaleidaGraph (Abelbeck Software, 1994)'
_computing_molecular_graphics    'Ca.R.Ine (Boudias & Monceau, 1989)'
_computing_structure_refinement  'RIETAN 94 (Izumi, 1993; Kim & Izumi, 1994)'
_computing_structure_solution    'RIETAN 94 (Izumi, 1993; Kim & Izumi, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device
;Rigaku \q-\q diffractometer equipped with a Cu tube source, a
diffracted-beam equatorially mounted (0002)-oriented graphite
monochromator and an NaI scintillation detector
;
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'equatorial mounted graphite (0002)'
_diffrn_radiation_source         'copper x-ray tube'
_diffrn_reflns_number            48
_exptl_absorpt_coefficient_mu    281.15
_exptl_crystal_density_diffrn    14.201
_exptl_crystal_density_meas      14.033
_exptl_crystal_density_method    'helium pycnometry'
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.008
_refine_ls_goodness_of_fit_all   1.3907
_refine_ls_number_constraints    4
_refine_ls_number_parameters     23
_refine_ls_number_reflns         48
_refine_ls_restrained_S_all      1.3907
_refine_ls_shift/esd_max         0.001
_reflns_number_observed          48
_reflns_number_total             48
_cod_data_source_file            br1183.cif
_cod_data_source_block           I
_cod_original_cell_volume        1371.48(6)
_cod_original_sg_symbol_Hall     'F 4d 2 3 -1d'
_cod_original_sg_symbol_H-M      'F d -3 m '
_cod_original_formula_sum        'Fe3 W3 N'
_cod_database_code               2006775
(NH~4~)~3~[PMo~12~O~40~].21H~2~O
Xu, Yan; Xu, Ji-Qing; Yang, Guo-Yu; Yang, Guang-Di; Xing, Yan; Lin, Yong-Hua; Jia, Heng-Qing; Acta Crystallographica Section C 54 (1998) 9–11; doi:10.1107/S0108270197011128

data_2006973
_publ_section_title
;
(NH~4~)~3~[PMo~12~O~40~].21H~2~O
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              9
_journal_page_last               11
_journal_paper_doi               10.1107/S0108270197011128
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'H12 N3 Mo12 O40 P, 21(H2 O)'
_chemical_formula_structural     '(N H4)3 [Mo12 O40 P].21H2 O'
_chemical_formula_sum            'H54 Mo12 N3 O61 P'
_chemical_formula_weight         2254.66
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.9400(10)
_cell_length_b                   10.9400(10)
_cell_length_c                   10.9400(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1309.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.862
_refine_ls_R_factor_obs          .0591
_refine_ls_wR_factor_obs         .1380
_cod_depositor_comments
;
 Correcting the values of _atom_site_fract_y and _atom_site_fract_z. For the 
 changes the original paper with doi 10.1107/S0108270197011128 was consulted.

 Antanas Vaitkus
 2013-04-08
-------------------------------------------------------------------------------
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_database_code               2006973
Ga~3~PO~7~
Sophie Boudin; Kwang-Hwa Lii; Acta Crystallographica Section C 54 (1998) 05–07; doi:

data_2006974
_publ_section_title
;
Ga~3~PO~7~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              05
_journal_page_last               07
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'Ga3 O7 P'
_chemical_formula_weight         352.13
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.8850(10)
_cell_length_b                   7.8850(10)
_cell_length_c                   6.7270(10)
_cell_measurement_temperature    293(2)
_cell_volume                     362.21(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.843
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Ga3 P O7'
_cod_database_code               2006974
Pb~2~Fe~2~Ge~2~O~9~, the Germanate Analogue of the Silicate Mineral Melanotekite
Barbier, Jacques; Lévy, David; Acta Crystallographica Section C 54 (1998) 02–05; doi:

data_2006975
_publ_section_title
;
Pb~2~Fe~2~Ge~2~O~9~, the Germanate Analogue of the Silicate Mineral
  Melanotekite
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              02
_journal_page_last               05
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'Pb2.01 Fe1.82 Ge2.07 Mg0.11 O8.99'
_chemical_formula_sum            'Fe1.78 Ge2.11 Mg0.11 O9 Pb2'
_chemical_formula_weight         813.67
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1486(14)
_cell_length_b                   11.163(2)
_cell_length_c                   10.145(2)
_cell_measurement_temperature    293(2)
_cell_volume                     809.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.675
_cod_original_formula_sum        'Pb2 Fe1.78 Ge2.11 Mg0.11 O9'
_cod_database_code               2006975
Ecstasy: 3,4-Methylenedioxymethamphetamine (MDMA)
Morimoto, Bruce H.; Lovell, Scott; Kahr, Bart; Acta Crystallographica Section C 54 (1998) 229–231; doi:10.1107/S0108270197012390

data_2006985
_publ_section_title
;
 Ecstasy: 3,4-Methylenedioxymethamphetamine (MDMA)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              229
_journal_page_last               231
_journal_paper_doi               10.1107/S0108270197012390
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C11 H16 N1 O2 1+, Cl1 1-'
_chemical_formula_sum            'C11 H16 Cl N O2'
_chemical_formula_weight         229.71
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3482(2)
_cell_length_b                   7.0493(3)
_cell_length_c                   18.0924(7)
_cell_measurement_temperature    161(2)
_cell_volume                     1192.26(7)
_diffrn_ambient_temperature      161(2)
_exptl_crystal_density_diffrn    1.280
_cod_original_formula_sum        'C11 H16 Cl1 N1 O2'
_cod_database_code               2006985
Phenolphthalein and 3',3''-Dinitrophenolphthalein
Fitzgerald, Lawrence J.; Gerkin, Roger E.; Acta Crystallographica, Section C: Crystal Structure Communications 54 (1998) 535–539; doi:10.1107/s0108270197015771

data_2007144
_publ_section_title
;
 Phenolphthalein and 3',3''-Dinitrophenolphthalein
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              535
_journal_page_last               539
_journal_paper_doi               10.1107/s0108270197015771
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C20 H14 O4'
_chemical_formula_sum            'C20 H14 O4'
_chemical_formula_weight         318.33
_chemical_name_common            phenolphthalein
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_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_formula_units_Z            8
_cell_length_a                   19.270(4)
_cell_length_b                   14.819(4)
_cell_length_c                   11.392(4)
_cell_measurement_temperature    296
_cell_volume                     3253.2(13)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.300
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
48 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007144
Bis(pyridinium) Pentachloro(pyridine-N)molybdate(III)
Modec, Barbara; Papoular, Robert; Brenčič, Jurij V.; Acta Crystallographica Section C 54 (1998) 736–738; doi:

data_2007365
_publ_section_title
;
 Bis(pyridinium) Pentachloro(pyridine-N)molybdate(III)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              736
_journal_page_last               738
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H14 N3 1+, N O3 1-'
_chemical_formula_sum            'C13 H14 N4 O3'
_chemical_formula_weight         274.28
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.020(4)
_cell_length_b                   13.906(3)
_cell_length_c                   5.8110(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1375.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.325
_cod_database_code               2007365
8-Aminocaprylic Acid
Dobson, Allison J.; Gerkin, Roger E.; Acta Crystallographica Section C 54 (1998) 969–972; doi:10.1107/S0108270198001309

data_2007434
_publ_section_title
;
 8-Aminocaprylic Acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              969
_journal_page_last               972
_journal_paper_doi               10.1107/S0108270198001309
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C8 H17 N O2 '
_chemical_formula_sum            'C8 H17 N O2'
_chemical_formula_weight         159.23
_chemical_name_common            '8-aminocaprylic acid'
_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
_cell_angle_beta                 90.65(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6150(10)
_cell_length_b                   7.5190(10)
_cell_length_c                   24.9700(10)
_cell_measurement_temperature    296
_cell_volume                     866.3(3)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.221
_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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
11 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007434
A Phenoxo-Bridged Digallium(III) Complex with a Ligand Derived from 2,6-Bis{[N,N'-bis(carboxymethyl)amino]methyl}-4-methylphenol
Jarjayes, Olivier; Du Moulinet D'Hardemare, Amaury; Durif, André; Averbuch-Pouchot, Marie-Thérèse; Acta Crystallographica Section C 54 (1998) 931–933; doi:

data_2007442
_publ_section_title
;
A Phenoxo-Bridged Digallium(III) Complex with a Ligand Derived from
2,6-Bis{[N,N'-bis(carboxymethyl)amino]methyl}-4-methylphenol
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              931
_journal_page_last               933
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Ga2 (O1 H1) (C17 H17 N2 O9) (H2 O1)3], 5.5H2 O1'
_chemical_formula_moiety         'C17 H24 Ga2 N2 O13,5.5(H2 O)'
_chemical_formula_sum            'C17 H35 Ga2 N2 O18.5'
_chemical_formula_weight         702.902
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.05(2)
_cell_angle_beta                 107.65(3)
_cell_angle_gamma                90.24(2)
_cell_formula_units_Z            2
_cell_length_a                   10.108(2)
_cell_length_b                   10.925(2)
_cell_length_c                   13.061(6)
_cell_measurement_temperature    293
_cell_volume                     1350.8(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.728
_refine_ls_R_factor_obs          .035
_refine_ls_wR_factor_obs         .053
_cod_original_formula_sum        'C17 H35 Ga2 N2 O18.5 '
_cod_database_code               2007442
_cod_duplicate_entry 2000100
Neodymium-Substituted Britholite Compound
Laurent Boyer; Jean-Michel Savariault; Joëlle Carpena; Jean-Louis Lacout; Acta Crystallographica Section C 54 (1998) 1057–1059; doi:

data_2007492
_publ_section_title
;
Neodymium-Substituted Britholite Compound
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1057
_journal_page_last               1059
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'Ca9.1 F1.5 Nd0.9 O24.25 P5.1 Si0.9'
_chemical_formula_moiety
'(Ca9.02, Nd0.98)[(PO4)5.1,(SiO4)0.9]F1.53 O0.27'
_chemical_formula_structural
'(Ca9.02, Nd0.98)((PO4)5.1,(SiO4)0.9)F1.53 O0.27'
_chemical_formula_sum            'Ca9 F1.5 Nd O24.25 P5 Si'
_chemical_formula_weight         1104.40
_chemical_name_common            britholite
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.3938(8)
_cell_length_b                   9.3938(8)
_cell_length_c                   6.9013(5)
_cell_measurement_temperature    293(2)
_cell_volume                     527.40(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.47
_exptl_crystal_density_meas      3.4
_refine_ls_R_factor_obs          .0346
_refine_ls_wR_factor_obs         .0924
_cod_database_code               2007492