LMucko/crystallography-open-database huggingface dataset:
Structure solution of the new titanate Li~4~Ti~8~Ni~3~O~21~ using precession electron diffraction
Gemmi, Mauro; Klein, Holger; Rageau, Amelie; Strobel, Pierre; Le Cras, Federic; Acta Crystallographica Section B 66 (2010) 60–68; doi:10.1107/S010876810904631X

data_2104674
_publ_section_title
;
 Structure solution of the new titanate Li~4~Ti~8~Ni~3~O~21~ using
 precession electron diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              60
_journal_page_last               68
_journal_paper_doi               10.1107/S010876810904631X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Li0.94 Ni1.04 O7 Ti2.67'
_chemical_formula_weight         307.63
_chemical_name_systematic        ' ?'
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.059105(5)
_cell_length_b                   5.059105
_cell_length_c                   32.53711(5)
_cell_volume                     721.2021(13)
_pd_block_id                     2009-10-12T16:58|CENTRO_IONICO_OCC1B_phase1|g||
_pd_phase_name
'from C:/data/structures/FLC/xrd/rietveld_Pi/P-3c/ALL_TI.EXP'
_cod_data_source_file            dr5025.cif
_cod_data_source_block           CENTRO_IONICO_OCC1B_phase_1
_cod_original_cell_volume        721.2020(10)
_cod_database_code               2104674
Structure solution of the new titanate Li~4~Ti~8~Ni~3~O~21~ using precession electron diffraction
Gemmi, Mauro; Klein, Holger; Rageau, Amelie; Strobel, Pierre; Le Cras, Federic; Acta Crystallographica Section B 66 (2010) 60–68; doi:10.1107/S010876810904631X

data_2104675
_publ_section_title
;
 Structure solution of the new titanate Li~4~Ti~8~Ni~3~O~21~ using
 precession electron diffraction
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              60
_journal_page_last               68
_journal_paper_doi               10.1107/S010876810904631X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Li Ni0.5 O4 Ti1.5'
_chemical_formula_weight         172.14
_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            8
_cell_length_a                   8.36437(6)
_cell_length_b                   8.36437
_cell_length_c                   8.36437
_cell_volume                     585.194(4)
_pd_block_id                     2009-10-12T16:58|CENTRO_IONICO_OCC1B_phase2|g||
_pd_phase_name
'from C:/data/structures/FLC/xrd/rietveld_Pi/P-3c/MODELLO1_ALL.EXP'
_cod_data_source_file            dr5025.cif
_cod_data_source_block           CENTRO_IONICO_OCC1B_phase_2
_cod_original_cell_volume        585.193(12)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Li Ni0.50 O4 Ti1.50'
_cod_database_code               2104675
Revision of the structure of Cs~2~CuSi~5~O~12~ leucite as orthorhombic <i>Pbca</i>
Bell, A. M. T.; Knight, K. S.; Henderson, C. M. B.; Fitch, A. N.; Acta Crystallographica Section B 66 (2010) 51–59; doi:10.1107/S0108768109054895

data_2104676
_publ_section_title
;
 Revision of the structure of Cs~2~CuSi~5~O~12~ leucite as orthorhombic
 <i>Pbca</i>
;
_journal_coeditor_code           HW5006
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              51
_journal_page_last               59
_journal_paper_doi               10.1107/S0108768109054895
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Cs2 Cu Si5 O12'
_chemical_formula_sum            'Cs2 Cu O12 Si5'
_chemical_formula_weight         661.77
_chemical_name_common            'cesium copper leucite'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.58943(6)
_cell_length_b                   13.57355(5)
_cell_length_c                   13.62296(4)
_cell_measurement_temperature    298
_cell_volume                     2512.848(16)
_exptl_crystal_density_diffrn    3.499
_exptl_crystal_density_method    'not measured'
_pd_block_id
2009-06-05T14:31|CS2CUSI5O12_T1_phase1|A.M.T.Bell||
_pd_phase_name                   Cs2CuSi5O12
_cod_data_source_file            hw5006.cif
_cod_data_source_block           CS2CUSI5O12_T1_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 (49
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 (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 (49
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 (48 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2512.847(13)
_cod_database_code               2104676
Bis[hexaaquacerium(III)] tetraaquacopper(II) tetrasquarate dihydrate
Ng, Seik Weng; Hu, Sheng-Zhi; Razak, Ibrahim Abdul; Fun, Hoong-Kun; Acta Crystallographica, Section E 57 (2001) m28–m30; doi:10.1107/S1600536800018791

data_2200026
_publ_section_title
;
Bis[hexaaquacerium(III)] tetraaquacopper(II) tetrasquarate dihydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m28
_journal_page_last               m30
_journal_paper_doi               10.1107/S1600536800018791
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ce (H2 O)6]2 [Cu (H2 O)4] (C4 O4)4, 2H2 O'
_chemical_formula_moiety         'Ce2, Cu, 4(C4 O4), 16(H2 O), 2(H2 O)'
_chemical_formula_structural
'2[Ce (H2 O)6], Cu (H2 O)4, 4(C4 O4), 2(H2 O)'
_chemical_formula_sum            'C16 H36 Ce2 Cu O34'
_chemical_formula_weight         1116.23
_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                90.00
_cell_angle_beta                 111.5780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.76850(10)
_cell_length_b                   32.23370(10)
_cell_length_c                   8.17300(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1658.17(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    2.236
_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/c'
_cod_database_code               2200026
_cod_duplicate_entry 2002982
A new reduced molybdenum oxide with hollandite-type structure, PrMo~6~O~12~
Barrier, N.; Tortelier, J.; Gougeon, P.; Acta Crystallographica, Section E 57 (2001) i3–i5; doi:10.1107/S1600536800019048

data_2200053
_publ_section_title
;
A new reduced molybdenum oxide with hollandite-type structure, PrMo~6~O~12~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i3
_journal_page_last               i5
_journal_paper_doi               10.1107/S1600536800019048
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Pr1 Mo6 O12'
_chemical_formula_sum            'Mo6 O12 Pr'
_chemical_formula_weight         908.55
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9147(3)
_cell_length_b                   9.9147(3)
_cell_length_c                   8.6508(6)
_cell_measurement_temperature    293(2)
_cell_volume                     850.38(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.095
_cod_duplicate_entry             2003034
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200053
Refinement of ferrous sulfate heptahydrate (melanterite) with low-temperature CCD data
Fronczek, Frank R.; Collins, Sibrina N.; Chan, Julia Y.; Acta Crystallographica, Section E 57 (2001) i26–i27; doi:10.1107/S1600536801004202

data_2200090
_publ_section_title
;
Refinement of ferrous sulfate heptahydrate (melanterite) with
low-temperature CCD data
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i26
_journal_page_last               i27
_journal_paper_doi               10.1107/S1600536801004202
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe (H2 O1)6] (S1 O4), H2 O1'
_chemical_formula_moiety         'Fe H12 O6 2+, S O4 2-, H2 O'
_chemical_formula_sum            'Fe H14 O11 S'
_chemical_formula_weight         278.02
_chemical_name_common            melanterite
_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
_cell_angle_beta                 105.5959(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9969(3)
_cell_length_b                   6.4803(2)
_cell_length_c                   11.0211(2)
_cell_measurement_temperature    120
_cell_volume                     962.85(4)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.918
_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/c'
_cod_database_code               2200090
Cadmium(II) metaarsenate(V), CdAs~2~O~6~
Matthias Weil; Acta Crystallographica, Section E 57 (2001) i22–i23; doi:10.1107/S1600536801003865

data_2200091
_publ_section_title
;
Cadmium(II) metaarsenate(V), CdAs~2~O~6~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i22
_journal_page_last               i23
_journal_paper_doi               10.1107/S1600536801003865
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'As2 Cd O6'
_chemical_formula_moiety         'As2 Cd O6'
_chemical_formula_sum            'As2 Cd O6'
_chemical_formula_weight         358.24
_space_group_IT_number           162
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.8269(10)
_cell_length_b                   4.8269(10)
_cell_length_c                   4.8660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     98.18(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    6.059
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -3 1 M'
_cod_database_code               2200091
Magnesium selenite dihydrate, MgSeO~3~.2H~2~O
Johnston, Magnus G.; Harrison, William T. A.; Acta Crystallographica, Section E 57 (2001) i24–i25; doi:10.1107/S1600536801004135

data_2200092
_publ_section_title
;
Magnesium selenite dihydrate, MgSeO~3~.2H~2~O
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i24
_journal_page_last               i25
_journal_paper_doi               10.1107/S1600536801004135
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Mg Se O3, 2H2 O'
_chemical_formula_sum            'H4 Mg O5 Se'
_chemical_formula_weight         187.30
_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                 98.7530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4818(3)
_cell_length_b                   8.7975(5)
_cell_length_c                   7.6367(4)
_cell_measurement_temperature    293
_cell_volume                     430.40(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.891
_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               2200092
Cadmium(II) diarsenate(V), Cd~2~As~2~O~7~
Weil, Matthias; Acta Crystallographica, Section E 57 (2001) i28–i29; doi:10.1107/S1600536801004342

data_2200093
_publ_section_title
;
Cadmium(II) diarsenate(V), Cd~2~As~2~O~7~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i28
_journal_page_last               i29
_journal_paper_doi               10.1107/S1600536801004342
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Cd2 As2 O7'
_chemical_formula_moiety         'Cd2 As2 O7'
_chemical_formula_structural     'Cd2 As2 O7'
_chemical_formula_sum            'As2 Cd2 O7'
_chemical_formula_weight         486.64
_chemical_name_common
;
Cadmium(II) diarsenate(V)
;
_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                90.00
_cell_angle_beta                 101.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9446(14)
_cell_length_b                   9.0365(14)
_cell_length_c                   4.8530(8)
_cell_measurement_temperature    293(2)
_cell_volume                     298.15(9)
_database_code_amcsd             0010354
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    5.421
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' 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      'C 2/m'
_cod_database_code               2200093
_amcsd_formula_title             Cd2As2O7
Strontium oxide iodide
Barker, Marten G.; Francesconi, M. Grazia; Shutt, Thomas H.; Wilson, Claire; Acta Crystallographica, Section E: Structure Reports Online 57 (2001) i44–i45; doi:10.1107/s1600536801006626

data_2200256
_publ_section_title
;
 Strontium oxide iodide
;
_journal_coden_ASTM              ACSEBH
_journal_issue                   6
_journal_name_full
;
 Acta Crystallographica, Section E: Structure Reports Online
;
_journal_page_first              i44
_journal_page_last               i45
_journal_paper_doi               10.1107/s1600536801006626
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Sr4 O I6'
_chemical_formula_moiety         'Sr4 O I6'
_chemical_formula_structural     'Sr4 O I6'
_chemical_formula_sum            'I6 O Sr4'
_chemical_formula_weight         1127.88
_chemical_name_common            'strontium oxide iodide'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            2
_cell_length_a                   10.7470(10)
_cell_length_b                   10.7470(10)
_cell_length_c                   7.8678(9)
_cell_measurement_temperature    150(2)
_cell_volume                     787.0(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    4.760
_cod_database_code               2200256
Trigonal Na~4~[UO~2~(CO~3~)~3~]
Císařová, Ivana; Skála, Roman; Ondruš, Petr; Drábek, Milan; Acta Crystallographica, Section E 57 (2001) i32–i34; doi:10.1107/S1600536801005992

data_2200257
_publ_section_title
;
Trigonal Na~4~[UO~2~(CO~3~)~3~]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i32
_journal_page_last               i34
_journal_paper_doi               10.1107/S1600536801005992
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Na4 [U O2 (C O3)3]'
_chemical_formula_moiety         '4Na 1+, C O11 U1 1-'
_chemical_formula_sum            'C3 Na4 O11 U'
_chemical_formula_weight         542.02
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   9.3380(2)
_cell_length_b                   9.3380(2)
_cell_length_c                   12.8170(3)
_cell_measurement_temperature    293(2)
_cell_volume                     967.89(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.720
_cod_database_code               2200257
SrNi~3~(P~2~O~7~)~2~
Bolte, Michael; Acta Crystallographica, Section E 57 (2001) i30–i31; doi:10.1107/S1600536801005700

data_2200259
_publ_section_title
;
SrNi~3~(P~2~O~7~)~2~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i30
_journal_page_last               i31
_journal_paper_doi               10.1107/S1600536801005700
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Sr Ni3 (P2 O7)2'
_chemical_formula_moiety         'Sr Ni3 (P2 O7)2'
_chemical_formula_structural     'Sr Ni3 (P2 O7)2'
_chemical_formula_sum            'Ni3 O14 P4 Sr'
_chemical_formula_weight         611.63
_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                90.00
_cell_angle_beta                 112.194(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4116(4)
_cell_length_b                   7.6542(3)
_cell_length_c                   9.4486(6)
_cell_measurement_temperature    173(2)
_cell_volume                     496.30(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    4.093
_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/c'
_cod_database_code               2200259
Hexagonal ErMnO~3~
Aken, Bas B. van; Meetsma, Auke; Palstra, Thomas T. M.; Acta Crystallographica, Section E 57 (2001) i38–i40; doi:10.1107/S160053680100811X

data_2200261
_publ_section_title
;
Hexagonal ErMnO~3~
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i38
_journal_page_last               i40
_journal_paper_doi               10.1107/S160053680100811X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Er1 Mn1 O3'
_chemical_formula_moiety         'Er1 Mn1 O3'
_chemical_formula_sum            'Er Mn O3'
_chemical_formula_weight         270.20
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.1121(5)
_cell_length_b                   6.1121(5)
_cell_length_c                   11.4200(14)
_cell_measurement_temperature    293
_cell_volume                     369.47(6)
_database_code_amcsd             0010357
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    7.286
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_formula_sum        'Er1 Mn1 O3'
_cod_database_code               2200261
_amcsd_formula_title             ErMnO3