LMucko/crystallography-open-database huggingface dataset:
Rietveld refinement of the crystal structure of manganese(III) triacetate dihydrate from x-ray powder diffraction data
Armel Le Bail; Personal communication to COD  (2016) –; doi:

data_3500063
_publ_section_title
;
 Rietveld refinement of the crystal structure of manganese(III) triacetate
 dihydrate from x-ray powder diffraction data
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2016
_chemical_formula_moiety         'C4 H7 Mn O5, C2 H4 O2, H2 O'
_chemical_formula_sum            'C6 H13 Mn O8'
_chemical_formula_weight         268.1
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 106.406(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.9489(4)
_cell_length_b                   6.7664(3)
_cell_length_c                   10.9689(5)
_cell_measurement_temperature    295
_cell_volume                     565.95(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    9.746
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             276
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        5251
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        110.0059
_pd_proc_2theta_range_min        5.0059
_pd_proc_ls_prof_R_factor        7.1509
_pd_proc_ls_prof_wR_expected     1.6478
_pd_proc_ls_prof_wR_factor       9.7887
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1742
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.1934
_refine_special_details
; 
H atom coordinates fixed from single crystal results in
A. J. Tasiopoulos et al., Polyhedron 22 (2003) 133-143.
;
_cod_data_source_file            MnC2H3O23-2H2O.cif
_cod_data_source_block           C6H13MnO8
_cod_original_cell_volume        565.94(5)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'H13 C6 Mn O8'
_cod_database_code               3500063
_pd_proc_ls_prof_cr_factor       10.7909
_pd_proc_ls_prof_cwr_factor      13.4579
_pd_proc_ls_prof_cwr_expected    2.2655
_pd_proc_ls_prof_chi2            35.2875
_pd_proc_ls_prof_echi2           35.2875
Distribution of Fe3+ in a synthetic (Ca,Na)2(Mg,Fe3+)Si2O7-melilite: 57Fe Mossbauer and X-ray Rietveld studies
Akasaka, M.; Nagashima, M.; Makino, K.; Ohashi, H.; Journal of Mineralogical and Petrological Sciences 100 (2005) 229–236; doi:

data_1544846
_publ_section_title
;
 Distribution of Fe3+ in a synthetic (Ca,Na)2(Mg,Fe3+)Si2O7-melilite: 57Fe
 Mossbauer and X-ray Rietveld studies
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              229
_journal_page_last               236
_journal_volume                  100
_journal_year                    2005
_chemical_formula_sum            'Ca1.53 Fe0.49 Mg0.52 Na0.47 O7 Si1.99'
_chemical_name_common            '(Ca1.53 Na0.47)(Mg0.52Fe3+0.49)Si1.99O7'
_chemical_name_mineral           'synthetic melilite'
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8228(2)
_cell_length_b                   7.8228(2)
_cell_length_c                   5.0271(1)
_cell_volume                     307.639(13)
_cod_data_source_file            melilite.cif
_cod_data_source_block           melilite
_cod_original_formula_sum        'Ca1.53 Na0.47 Mg0.52 Fe0.49 Si1.99 O7'
_cod_database_code               1544846
Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample: 0 GPa
Kudoh, Y.; Kuribayashi, T.; Mizobata, H.; Ohtani, E.; Sasaki, S.; Tanaka, M.; Journal of Mineralogical and Petrological Sciences 102 (2007) 8–11; doi:

data_1544847
_publ_section_title
;
 Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample: 0
 GPa
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              8
_journal_page_last               11
_journal_volume                  102
_journal_year                    2007
_chemical_formula_sum            'H0.03 Mg1.97 O4 Si'
_chemical_name_common            'Mg1.97SiH0.03O4 ringwoodite at 0 GPa'
_chemical_name_mineral           ringwoodite
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_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            8
_cell_length_a                   8.065(1)
_cell_length_b                   8.065(1)
_cell_length_c                   8.065(1)
_cell_volume                     524.58(11)
_diffrn_ambient_pressure         1.0
_cod_data_source_file            ringwoodite_0GPa.cif
_cod_data_source_block           ringwoodite_0GPa
_cod_depositor_comments
;I added _diffrn_ambient_pressure tag to make measured pressure
 apparent.
;
_cod_original_formula_sum        'Mg1.97 Si H0.03 O4'
_cod_database_code               1544847
Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample: 3.2 GPa
Kudoh, Y.; Kuribayashi, T.; Mizobata, H.; Ohtani, E.; Sasaki, S.; Tanaka, M.; Journal of Mineralogical and Petrological Sciences 102 (2007) 8–11; doi:

data_1544848
_publ_section_title
;
 Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample:
 3.2 GPa
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              8
_journal_page_last               11
_journal_volume                  102
_journal_year                    2007
_chemical_formula_sum            'H0.03 Mg1.97 O4 Si'
_chemical_name_common            'Mg1.97SiH0.03O4 ringwoodite at 3.2 GPa'
_chemical_name_mineral           ringwoodite
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_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            8
_cell_length_a                   8.014(1)
_cell_length_b                   8.014(1)
_cell_length_c                   8.014(1)
_cell_volume                     514.69(11)
_diffrn_ambient_pressure         3.2E+6
_cod_data_source_file            ringwoodite_3.2GPa.cif
_cod_data_source_block           ringwoodite_3.2GPa
_cod_depositor_comments
;I added _diffrn_ambient_pressure tag to make measured pressure
 apparent.
;
_cod_original_formula_sum        'Mg1.97 Si H0.03 O4'
_cod_database_code               1544848
Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample: 5.0 GPa
Kudoh, Y.; Kuribayashi, T.; Mizobata, H.; Ohtani, E.; Sasaki, S.; Tanaka, M.; Journal of Mineralogical and Petrological Sciences 102 (2007) 8–11; doi:

data_1544849
_publ_section_title
;
 Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample:
 5.0 GPa
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              8
_journal_page_last               11
_journal_volume                  102
_journal_year                    2007
_chemical_formula_sum            'H0.03 Mg1.97 O4 Si'
_chemical_name_common            'Mg1.97SiH0.03O4 ringwoodite at 5.0 GPa'
_chemical_name_mineral           ringwoodite
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_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            8
_cell_length_a                   7.996(2)
_cell_length_b                   7.996(2)
_cell_length_c                   7.996(2)
_cell_volume                     511.2(2)
_diffrn_ambient_pressure         5.0E+6
_cod_data_source_file            ringwoodite_5GPa.cif
_cod_data_source_block           ringwoodite_5GPa
_cod_depositor_comments
;I added _diffrn_ambient_pressure tag to make measured pressure
 apparent.
;
_cod_original_formula_sum        'Mg1.97 Si H0.03 O4'
_cod_database_code               1544849
Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample: 7.9 GPa
Kudoh, Y.; Kuribayashi, T.; Mizobata, H.; Ohtani, E.; Sasaki, S.; Tanaka, M.; Journal of Mineralogical and Petrological Sciences 102 (2007) 8–11; doi:

data_1544850
_publ_section_title
;
 Pressure dependence of u parameter in ringwoodite up to 7.9 GPa Sample:
 7.9 GPa
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              8
_journal_page_last               11
_journal_volume                  102
_journal_year                    2007
_chemical_formula_sum            'H0.03 Mg1.97 O4 Si'
_chemical_name_common            'Mg1.97SiH0.03O4 ringwoodite at 7.9 GPa'
_chemical_name_mineral           ringwoodite
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_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            8
_cell_length_a                   7.962(1)
_cell_length_b                   7.962(1)
_cell_length_c                   7.962(1)
_cell_volume                     504.74(11)
_diffrn_ambient_pressure         7.9E+6
_cod_data_source_file            ringwoodite_7.9GPa.cif
_cod_data_source_block           ringwoodite_7.9GPa
_cod_depositor_comments
;I added _diffrn_ambient_pressure tag to make measured pressure
 apparent.
;
_cod_original_formula_sum        'Mg1.97 Si H0.03 O4'
_cod_database_code               1544850
The partially dehydrated structure of natural heulandite: An in situ high temperature single crystal X-ray diffraction study Sample: room temperature
Khobaer, T.M.; Kuribayashi, T.; Komatsu, K.; Kudoh, Y.; Journal of Mineralogical and Petrological Sciences 103 (2008) 61–76; doi:

data_1544852
_publ_section_title
;
 The partially dehydrated structure of natural heulandite: An in situ high
 temperature single crystal X-ray diffraction study Sample: room
 temperature
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              61
_journal_page_last               76
_journal_volume                  103
_journal_year                    2008
_chemical_formula_sum
'Al9.21 Ca3.64 H50.4 K0.4 Na1.14 O97.2 Si26.88 Sr0.21'
_chemical_name_common
(Na1.14K0.40Ca3.64Sr0.21)(Al9.21Si26.88)O72*25.2H2O
_chemical_name_mineral           'natural heulandite at RT'
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.43(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.716(4)
_cell_length_b                   17.780(3)
_cell_length_c                   7.438(2)
_cell_volume                     2098.0(8)
_cod_data_source_file            heulandite_RT.cif
_cod_data_source_block           heulandite_RT
_cod_original_formula_sum
'Na1.14 K0.40 Ca3.64 Sr0.21 Al9.21 Si26.88 O97.2 H50.4'
_cod_database_code               1544852
The partially dehydrated structure of natural heulandite: An in situ high temperature single crystal X-ray diffraction study Sample: 100 C
Khobaer, T.M.; Kuribayashi, T.; Komatsu, K.; Kudoh, Y.; Journal of Mineralogical and Petrological Sciences 103 (2008) 61–76; doi:

data_1544853
_publ_section_title
;
 The partially dehydrated structure of natural heulandite: An in situ high
 temperature single crystal X-ray diffraction study Sample: 100 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              61
_journal_page_last               76
_journal_volume                  103
_journal_year                    2008
_chemical_formula_sum
'Al9.21 Ca3.64 H50.4 K0.4 Na1.14 O97.2 Si26.88 Sr0.21'
_chemical_name_common
(Na1.14K0.40Ca3.64Sr0.21)(Al9.21Si26.88)O72*25.2H2O
_chemical_name_mineral           'natural heulandite at 100 C'
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.694(5)
_cell_length_b                   17.801(4)
_cell_length_c                   7.433(3)
_cell_volume                     2096.8(12)
_cod_data_source_file            heulandite_100C.cif
_cod_data_source_block           heulandite_100C
_cod_original_formula_sum
'Na1.14 K0.40 Ca3.64 Sr0.21 Al9.21 Si26.88 O97.2 H50.4'
_cod_database_code               1544853
The partially dehydrated structure of natural heulandite: An in situ high temperature single crystal X-ray diffraction study Sample: 150 C
Khobaer, T.M.; Kuribayashi, T.; Komatsu, K.; Kudoh, Y.; Journal of Mineralogical and Petrological Sciences 103 (2008) 61–76; doi:

data_1544854
_publ_section_title
;
 The partially dehydrated structure of natural heulandite: An in situ high
 temperature single crystal X-ray diffraction study Sample: 150 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              61
_journal_page_last               76
_journal_volume                  103
_journal_year                    2008
_chemical_formula_sum
'Al9.21 Ca3.64 H50.4 K0.4 Na1.14 O97.2 Si26.88 Sr0.21'
_chemical_name_common
(Na1.14K0.40Ca3.64Sr0.21)(Al9.21Si26.88)O72*25.2H2O
_chemical_name_mineral           'natural heulandite at 150 C'
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.79(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.725(6)
_cell_length_b                   17.630(4)
_cell_length_c                   7.459(4)
_cell_volume                     2080.7(14)
_cod_data_source_file            heulandite_150C.cif
_cod_data_source_block           heulandite_150C
_cod_original_formula_sum
'Na1.14 K0.40 Ca3.64 Sr0.21 Al9.21 Si26.88 O97.2 H50.4'
_cod_database_code               1544854
The partially dehydrated structure of natural heulandite: An in situ high temperature single crystal X-ray diffraction study Sample: 200 C
Khobaer, T.M.; Kuribayashi, T.; Komatsu, K.; Kudoh, Y.; Journal of Mineralogical and Petrological Sciences 103 (2008) 61–76; doi:

data_1544855
_publ_section_title
;
 The partially dehydrated structure of natural heulandite: An in situ high
 temperature single crystal X-ray diffraction study Sample: 200 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              61
_journal_page_last               76
_journal_volume                  103
_journal_year                    2008
_chemical_formula_sum
'Al9.21 Ca3.64 H50.4 K0.4 Na1.14 O97.2 Si26.88 Sr0.21'
_chemical_name_common
(Na1.14K0.40Ca3.64Sr0.21)(Al9.21Si26.88)O72*25.2H2O
_chemical_name_mineral           'natural heulandite at 200 C'
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.70(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.716(6)
_cell_length_b                   17.584(4)
_cell_length_c                   7.452(3)
_cell_volume                     2073.9(12)
_cod_data_source_file            heulandite_200C.cif
_cod_data_source_block           heulandite_200C
_cod_original_formula_sum
'Na1.14 K0.40 Ca3.64 Sr0.21 Al9.21 Si26.88 O97.2 H50.4'
_cod_database_code               1544855
The partially dehydrated structure of natural heulandite: An in situ high temperature single crystal X-ray diffraction study Sample: 250 C
Khobaer, T.M.; Kuribayashi, T.; Komatsu, K.; Kudoh, Y.; Journal of Mineralogical and Petrological Sciences 103 (2008) 61–76; doi:

data_1544856
_publ_section_title
;
 The partially dehydrated structure of natural heulandite: An in situ high
 temperature single crystal X-ray diffraction study Sample: 250 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              61
_journal_page_last               76
_journal_volume                  103
_journal_year                    2008
_chemical_formula_sum
'Al9.21 Ca3.64 H50.4 K0.4 Na1.14 O97.2 Si26.88 Sr0.21'
_chemical_name_common
(Na1.14K0.40Ca3.64Sr0.21)(Al9.21Si26.88)O72*25.2H2O
_chemical_name_mineral           'natural heulandite at 250 C'
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.93(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.082(6)
_cell_length_b                   16.685(4)
_cell_length_c                   7.351(3)
_cell_volume                     1867.9(11)
_cod_data_source_file            heulandite_250C.cif
_cod_data_source_block           heulandite_250C
_cod_original_formula_sum
'Na1.14 K0.40 Ca3.64 Sr0.21 Al9.21 Si26.88 O97.2 H50.4'
_cod_database_code               1544856
The partially dehydrated structure of natural heulandite: An in situ high temperature single crystal X-ray diffraction study Sample: 300 C
Khobaer, T.M.; Kuribayashi, T.; Komatsu, K.; Kudoh, Y.; Journal of Mineralogical and Petrological Sciences 103 (2008) 61–76; doi:

data_1544857
_publ_section_title
;
 The partially dehydrated structure of natural heulandite: An in situ high
 temperature single crystal X-ray diffraction study Sample: 300 C
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              61
_journal_page_last               76
_journal_volume                  103
_journal_year                    2008
_chemical_formula_sum
'Al9.21 Ca3.64 H50.4 K0.4 Na1.14 O97.2 Si26.88 Sr0.21'
_chemical_name_common
(Na1.14K0.40Ca3.64Sr0.21)(Al9.21Si26.88)O72*25.2H2O
_chemical_name_mineral           'natural heulandite at 300 C'
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.37(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.033(13)
_cell_length_b                   16.589(13)
_cell_length_c                   7.330(7)
_cell_volume                     1839(3)
_cod_data_source_file            heulandite_300C.cif
_cod_data_source_block           heulandite_300C
_cod_original_formula_sum
'Na1.14 K0.40 Ca3.64 Sr0.21 Al9.21 Si26.88 O97.2 H50.4'
_cod_database_code               1544857
X-ray Rietveld and 7Fe Mossbauer study of babingtonite from Kouragahana, Shimane Peninsula, Japan
Akasaka, M.; Kimura, T.; Nagashima, M.; Journal of Mineralogical and Petrological Sciences 108 (2013) 121–130; doi:

data_1544858
_publ_section_title
;
 X-ray Rietveld and 7Fe Mossbauer study of babingtonite from Kouragahana,
 Shimane Peninsula, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              121
_journal_page_last               130
_journal_volume                  108
_journal_year                    2013
_chemical_formula_sum
'Al0.06 Ca2.01 Fe1.69 H Mg0.11 Mn0.09 Na0.01 O15 Si5.01 Ti0.01'
_chemical_name_common
(Na0.01Ca2.01)(Mg0.11Mn0.09Fe2+0.76Fe3+0.93Ti0.01Al0.06)Si5.01O14(OH)
_chemical_name_mineral           'natural babingtonite'
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.533(4)
_cell_angle_beta                 93.886(3)
_cell_angle_gamma                104.203(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4667(3)
_cell_length_b                   11.6253(6)
_cell_length_c                   6.6820(2)
_cell_volume                     560.43(4)
_cod_data_source_file            babingtonite.cif
_cod_data_source_block           babingtonite
_cod_original_formula_sum
'Na0.01 Ca2.01 Mg0.11 Mn0.09 Fe1.69 Ti0.01 Al0.06 Si5.01 O15 H1'
_cod_database_code               1544858
Crystal structure of hydroxylbastnasite-(Ce) from Kamihouri, Miyazaki Prefecture, Japan
Michiba, K.; Miyawaki, R.; Minakawa, T.; Terada, Y.; Nakai, I.; Matsubara, S.; Journal of Mineralogical and Petrological Sciences 108 (2013) 326–334; doi:

data_1544859
_publ_section_title
;
 Crystal structure of hydroxylbastnasite-(Ce) from Kamihouri, Miyazaki
 Prefecture, Japan
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              326
_journal_page_last               334
_journal_volume                  108
_journal_year                    2013
_chemical_formula_sum
'C H0.85 Ce0.49 Eu0.01 F0.15 Gd0.01 La0.21 Nd0.16 O3.85 Pr0.06 Sm0.02 Th0.01 Y0.03'
_chemical_name_common            Ce(CO3)OH
_chemical_name_mineral           hydroxylbastnasite-(Ce)
_space_group_IT_number           174
_space_group_name_H-M_alt        'P -6'
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   12.4730(9)
_cell_length_b                   12.4730(9)
_cell_length_c                   9.9607(14)
_cell_volume                     1342.0(2)
_cod_data_source_file            hydroxylbastnasite-Ce.cif
_cod_data_source_block           hydroxylbastnasite-Ce
_cod_original_formula_sum
'Ce0.49 La0.21 Nd0.16 Pr0.06 Y0.03 Sm0.02 Gd0.01 Th0.01 Eu0.01 C1 O3.85 H0.85 F0.15'
_cod_database_code               1544859