LMucko/crystallography-open-database huggingface dataset:
Crystal structureand infrared spectra of Li~2~Al~2~B~2~O~7~
He, M; Chen, X; Zhou, T; Hu, B; Xu, Y; Xu, T; Journal of Alloys and Compounds 327 (2001) 210–214; doi:10.1016/S0925-8388(01)01561-4

data_1100064
_publ_section_title
;
Crystal structureand infrared spectra of Li~2~Al~2~B~2~O~7~
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              210
_journal_page_last               214
_journal_paper_doi               10.1016/S0925-8388(01)01561-4
_journal_volume                  327
_journal_year                    2001
_chemical_formula_structural     'Na2 Al2 B2 O7'
_chemical_formula_sum            'Al2 B2 Na2 O7'
_chemical_name_systematic
;
Sodium Aluminium Boron Oxide (2/2/2/7)
;
_space_group_IT_number           163
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.8113(1)
_cell_length_b                   4.8113(1)
_cell_length_c                   15.2781(3)
_cell_volume                     306.29
_refine_ls_R_factor_all          0.06
_cod_duplicate_entry             1100047
_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_sg_symbol_H-M      P-31c
_cod_database_code               1100064
Synthesis and structural study of new rarte earth sodium borates of Na~3~Ln(BO~2~)~3~(Ln=Y,Gd)
Zhang, Y; Chen, X; Liang, J; Xu, T; Journal of Alloys and Compounds 333 (2002) 72–75; doi:10.1016/S0925-8388(01)01689-9

data_1100065
_publ_section_title
;
Synthesis and structural study of new rarte earth sodium
borates of Na~3~Ln(BO~2~)~3~(Ln=Y,Gd)
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              72
_journal_page_last               75
_journal_paper_doi               10.1016/S0925-8388(01)01689-9
_journal_volume                  333
_journal_year                    2002
_chemical_formula_structural     'Na3 Y B2 O6'
_chemical_formula_sum            'B2 Na3 O6 Y'
_chemical_name_systematic
;
Sodium Yttrium Boron Oxide (3/1/2/6)
;
_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                 118.72(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5050(3)
_cell_length_b                   8.5172(1)
_cell_length_c                   12.0213(1)
_refine_ls_R_factor_all          0.05
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1100065
Al2O3 - ZrO2 standard


data_1100066
_publ_contact_author_name        'Luca Lutterotti'
_publ_section_title              'Al2O3 - ZrO2 standard'
_chemical_formula_structural     Ca10(PO4)6(OH)2
_chemical_name_common            hydroxylapatite
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/m
_audit_creation_date             'Mon Oct 12 15:11:53 PDT 1998'
_audit_creation_method           'Maud, version 1.995'
_audit_update_record             'Last update Wed Aug 13 02:41:30 CEST 2003'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.048(1)
_cell_length_b                   9.047673
_cell_length_c                   6.704(1)
_computing_structure_refinement  'Maud, version 1.995'
_refine_ls_goodness_of_fit_all   0.7174458
_refine_ls_R_factor_all          0.69605094
_refine_ls_wR_factor_all         0.5057757
_cod_database_code               1100066
Phase relations in the ternary system SrO-TiO~2~-B~2~O~3~
Wei, Z. F.; Chen, X. L.; Wang, F. M.; Li, W. C.; He, M.; Zhang, Y.; Journal of Alloys and Compounds 327 (2001) 10–13; doi:10.1016/S0925-8388(01)01564-X

data_1100067
_publ_section_title
;
 Phase relations in the ternary system SrO-TiO~2~-B~2~O~3~
;
_journal_issue                   1-2
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              10
_journal_page_last               13
_journal_paper_doi               10.1016/S0925-8388(01)01564-X
_journal_volume                  327
_journal_year                    2001
_chemical_formula_structural     'Sr3 B2 O6'
_chemical_formula_sum            'B2 O6 Sr3'
_chemical_name_systematic        'Strontium Boron Oxide (3/2/6)'
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.0429(1)
_cell_length_b                   9.0429(1)
_cell_length_c                   12.5664(1)
_cell_volume                     889.834(30)
_refine_ls_R_factor_all          0.05
_cod_depositor_comments
;
 Correcting the _chemical_formula_structural and _chemical_formula_sum data
 item values by changing them from 'Sr B2 O6' and 'B2 O6 Sr' to 'Sr3 B2 O6'
 and 'B2 O6 Sr3' after consulting the original publication.

 Antanas Vaitkus,
 2017-09-09

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_sg_symbol_H-M      'R -3 c'
_cod_database_code               1100067
M S~2~ O~6~ (H~2~ O)~6~ (M = Mg, Ni, Zn)
Black, W H; Griffith, E A H; Robertson, B E; Acta Crystallographica B (24,1968-38,1982) 31 (1975) 615–617; doi:10.1107/S0567740875003408

data_1100069
_publ_section_title              ' M S~2~ O~6~ (H~2~ O)~6~ (M = Mg, Ni, Zn)'
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              615
_journal_page_last               617
_journal_paper_doi               10.1107/S0567740875003408
_journal_volume                  31
_journal_year                    1975
_chemical_formula_structural     'Mg S2 O6 (H2 O)6'
_chemical_formula_sum            'H12 Mg O12 S2'
_chemical_name_systematic        'Magnesium dithionate hexahydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.23(2)
_cell_angle_beta                 96.76(2)
_cell_angle_gamma                101.72(2)
_cell_formula_units_Z            1
_cell_length_a                   6.819(2)
_cell_length_b                   6.747(2)
_cell_length_c                   6.506(2)
_cell_volume                     289.6
_exptl_crystal_density_meas      1.8(10)
_cod_database_code               1100069
Refinement of the structure of magnesium thiosulfate hexahydrate, Mg S~2~ O~3~ (H~2~ O)~6~
Baggio, S; Amzel, L; Becka, L N; Acta Crystallographica B (24,1968-38,1982) 25 (1969) 1650–2653; doi:

data_1100070
_publ_section_title
;
Refinement of the structure of magnesium thiosulfate hexahydrate, Mg
S~2~ O~3~ (H~2~ O)~6~
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1650
_journal_page_last               2653
_journal_volume                  25
_journal_year                    1969
_chemical_formula_structural     'Mg S2 O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S2'
_chemical_name_systematic        'Magnesium thiosulfate hexahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.397(10)
_cell_length_b                   14.555(15)
_cell_length_c                   6.864(9)
_cell_volume                     938.8
_exptl_crystal_density_meas      1.73
_refine_ls_R_factor_all          0.06
_cod_database_code               1100070
The Crystal Structure of the Anhydrous Magnesium Sulfate
Rentzeperis, P J; Soldatos, C T; Acta Crystallographica (1,1948-23,1967) 11 (1958) 686–688; doi:10.1107/S0365110X58001857

data_1100071
_publ_section_title
;
The Crystal Structure of the Anhydrous Magnesium Sulfate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              686
_journal_page_last               688
_journal_paper_doi               10.1107/S0365110X58001857
_journal_volume                  11
_journal_year                    1958
_chemical_formula_structural     'Mg S O4'
_chemical_formula_sum            'Mg O4 S'
_chemical_name_systematic        'Magnesium sulfate'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.182(15)
_cell_length_b                   7.893(2)
_cell_length_c                   6.506(16)
_cell_volume                     266.1
_cod_duplicate_entry             1000027
_cod_database_code               1100071
The Crystal Structure of Magnesium Thiosulphate Hexahydrate
Nardelli, M; Fava, G; Giraldi, G; Acta Crystallographica (1,1948-23,1967) 15 (1962) 227–231; doi:10.1107/S0365110X62000560

data_1100072
_publ_section_title
;
The Crystal Structure of Magnesium Thiosulphate Hexahydrate
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              227
_journal_page_last               231
_journal_paper_doi               10.1107/S0365110X62000560
_journal_volume                  15
_journal_year                    1962
_chemical_formula_structural     'Mg S2 O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S2'
_chemical_name_systematic        'Magnesium thiosulfate hexahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.32(1)
_cell_length_b                   14.36(4)
_cell_length_c                   6.87(1)
_cell_volume                     919.4
_exptl_crystal_density_meas      1.82
_refine_ls_R_factor_all          0.116
_cod_database_code               1100072
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~ (H~2~ O)~6~. A Neutron Diffraction Study
Elerman, Y; Fuess, H; Joswig, W; Acta Crystallographica B (24,1968-38,1982) 38 (1982) 1799–1801; doi:10.1107/S0567740882007225

data_1100073
_publ_section_title
;
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~
(H~2~ O)~6~. A Neutron Diffraction Study
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1799
_journal_page_last               1801
_journal_paper_doi               10.1107/S0567740882007225
_journal_volume                  38
_journal_year                    1982
_chemical_formula_structural     'Mg S2 O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S2'
_chemical_name_systematic        'Magnesium thiosulfate hexahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.405(4)
_cell_length_b                   14.449(4)
_cell_length_c                   6.866(4)
_cell_volume                     933.0
_cod_database_code               1100073
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~ (H~2~ O)~6~. A Neutron Diffraction Study
Elerman, Y; Fuess, H; Joswig, W; Acta Crystallographica B (24,1968-38,1982) 38 (1982) 1799–1801; doi:10.1107/S0567740882007225

data_1100074
_publ_section_title
;
Hydrogen Bonding in Magnesium Thiosulphate Hexahydrate Mg S~2~ O~3~
(H~2~ O)~6~. A Neutron Diffraction Study
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1799
_journal_page_last               1801
_journal_paper_doi               10.1107/S0567740882007225
_journal_volume                  38
_journal_year                    1982
_chemical_formula_structural     'Mg S2 O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S2'
_chemical_name_systematic        'Magnesium thiosulfate hexahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.304(3)
_cell_length_b                   14.447(3)
_cell_length_c                   6.847(3)
_cell_volume                     920.3
_cod_database_code               1100074
The Structure of the Magnesium Hydroxide Sulfate Hydrate Mg S O~4~ (Mg (O H)~2~)~.3333~ (H~2~ O)~.3333~
Keefer, K D; Hochella, M F jr.; de Jong, B H W S; Acta Crystallographica B (24,1968-38,1982) 37 (1981) 1003–1006; doi:10.1107/S0567740881004949

data_1100075
_publ_section_title
;
The Structure of the Magnesium Hydroxide Sulfate Hydrate Mg S O~4~ (Mg
(O H)~2~)~.3333~ (H~2~ O)~.3333~
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              1003
_journal_page_last               1006
_journal_paper_doi               10.1107/S0567740881004949
_journal_volume                  37
_journal_year                    1981
_chemical_formula_structural     'Mg S O4 (Mg (O H)2).3333 (H2 O).3333'
_chemical_formula_sum            'H1.3332 Mg1.3333 O4.9999 S'
_chemical_name_systematic
;
Magnesium hydroxide sulfate hydrate (1.3/.7/1/.3)
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.242(1)
_cell_length_b                   5.242(1)
_cell_length_c                   12.995(3)
_cell_volume                     357.1
_refine_ls_R_factor_all          0.041
_cod_original_sg_symbol_H-M      'I 41/a m d Z'
_cod_database_code               1100075
Structure de la forme hautes temperatures du sulfate anhydre de magnesium, β-MgSO~4~
Coing-Boyat, J.; Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 255 (1962) 1962–1964; doi:

data_1100076
_publ_section_title
;
 Structure de la forme hautes temperatures du sulfate anhydre de
 magnesium, \b-MgSO~4~
;
_journal_coden_ASTM              COREAF
_journal_name_full
;
 Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
;
_journal_page_first              1962
_journal_page_last               1964
_journal_volume                  255
_journal_year                    1962
_chemical_formula_structural     'Mg S O4'
_chemical_formula_sum            'Mg O4 S'
_chemical_name_systematic        'Magnesium sulfate - \b'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.742
_cell_length_b                   8.575
_cell_length_c                   6.699
_cell_volume                     272.4
_refine_ls_R_factor_all          0.144
_cod_database_code               1100076
Refinement of the structure of magnesium thiosulphate hexahydrate, Mg S~2~ O~3~ (H~2~ O)~6~
Baggio, S; Amzel, L M; Becka, L N; Acta Crystallographica B (24,1968-38,1982) 25 (1969) 2650–2653; doi:10.1107/S0567740869006200

data_1100077
_publ_section_title
;
Refinement of the structure of magnesium thiosulphate hexahydrate, Mg
S~2~ O~3~ (H~2~ O)~6~
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              2650
_journal_page_last               2653
_journal_paper_doi               10.1107/S0567740869006200
_journal_volume                  25
_journal_year                    1969
_chemical_formula_structural     'Mg S2 O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S2'
_chemical_name_systematic        'Magnesium thiosulfate hexahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.397(10)
_cell_length_b                   14.455(15)
_cell_length_c                   6.864(9)
_cell_volume                     932.4
_exptl_crystal_density_meas      1.73
_cod_database_code               1100077
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate Hexahydrate, Mg S~2~ O~3~ * 6H2 O
Elerman, Y; Bats, J W; Fuess, H; Acta Crystallographica C (39,1983-) 39 (1983) 515–518; doi:

data_1100078
_publ_section_title
;
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate
Hexahydrate, Mg S~2~ O~3~ * 6H2 O
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              515
_journal_page_last               518
_journal_volume                  39
_journal_year                    1983
_chemical_formula_structural     'Mg S2 O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S2'
_chemical_name_systematic        'Magnesium thiosulfate hexahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.324(2)
_cell_length_b                   14.461(4)
_cell_length_c                   6.862(1)
_cell_volume                     925.2
_cod_database_code               1100078
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate Hexahydrate, Mg S~2~ O~3~ * 6H2 O
Elerman, Y; Bats, J W; Fuess, H; Acta Crystallographica C (39,1983-) 39 (1983) 515–518; doi:

data_1100079
_publ_section_title
;
Deformation Density in Complex Anions. IV. Magnesium Thiosulfate
Hexahydrate, Mg S~2~ O~3~ * 6H2 O
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              515
_journal_page_last               518
_journal_volume                  39
_journal_year                    1983
_chemical_formula_structural     'Mg S2 O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S2'
_chemical_name_systematic        'Magnesium thiosulfate hexahydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.324(2)
_cell_length_b                   14.461(4)
_cell_length_c                   6.862(1)
_cell_volume                     925.2
_cod_database_code               1100079
Neutron Diffraction Refinement of Magnesium Sulfite Hexahydrate, MgSO~3~.(H~2~O)~6~
Anderson, L.; Lindquist, O.; Acta Crystallographica, Section C: Crystal Structure Communications 40 (1984) 584–586; doi:10.1107/S0108270184004972

data_1100080
_publ_section_title
;
 Neutron Diffraction Refinement of Magnesium Sulfite Hexahydrate,
 MgSO~3~.(H~2~O)~6~
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              584
_journal_page_last               586
_journal_paper_doi               10.1107/S0108270184004972
_journal_volume                  40
_journal_year                    1984
_chemical_formula_structural     'Mg S O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S'
_chemical_name_systematic        'Magnesium sulfate(IV) hexahydrate'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_cell_angle_alpha                96.28(2)
_cell_angle_beta                 96.28(2)
_cell_angle_gamma                96.28(2)
_cell_formula_units_Z            1
_cell_length_a                   5.933(2)
_cell_length_b                   5.933(2)
_cell_length_c                   5.933(2)
_cell_volume                     204.8
_refine_ls_R_factor_all          0.036
_cod_depositor_comments
;
 Correcting the sign of the 'O2' atom z coordinate after
 consulting the original publication.

 Antanas Vaitkus,
 2016-07-04

 Correcting the '_atom_site_attached_hydrogens' values. Oxygen
 atoms 'O2' and 'O3' were both marked as having two attached
 hydrogens even though coordinates for these hydrogens were
 given explicitly. The number of attached hydrogens was changed
 from '2' to '0' for these atoms.

 Antanas Vaitkus,
 2016-07-12
;
_cod_original_sg_symbol_H-M      'R 3 R'
_cod_database_code               1100080
Deformation density in magnesium sulfite hexahydrate.
Bats, J W; Fuess, H; Elerman, Y; Acta Crystallographica B (39,1983-) 42 (1986) 552–557; doi:

data_1100081
_publ_section_title
;
Deformation density in magnesium sulfite hexahydrate.
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              552
_journal_page_last               557
_journal_volume                  42
_journal_year                    1986
_chemical_formula_structural     'Mg S O3 (H2 O)6'
_chemical_formula_sum            'H12 Mg O9 S'
_chemical_name_systematic        'Magnesium sulfite hexahydrate'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_cell_angle_alpha                96.25(2)
_cell_angle_beta                 96.25(2)
_cell_angle_gamma                96.25(2)
_cell_formula_units_Z            1
_cell_length_a                   5.911(1)
_cell_length_b                   5.911(1)
_cell_length_c                   5.911(1)
_cell_volume                     202.6
_exptl_crystal_density_meas      1.74(0)
_refine_ls_R_factor_all          0.038
_cod_original_sg_symbol_H-M      'R 3 R'
_cod_database_code               1100081