#------------------------------------------------------------------------------
#$Date: 2025-10-31 16:24:25 +0000 (Fri, 31 Oct 2025) $
#$Revision: 303120 $
#$URL: svn://www.crystallography.net/cod/cif/1/01/09/1010981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010981
loop_
_publ_author_name
'Wooster, W A'
_publ_section_title
;
On the crystal structure of gypsum Ca S O4 (H2 O)2
;
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              375
_journal_page_last               396
_journal_volume                  94
_journal_year                    1936
_chemical_formula_structural     'Ca (S O4) (H2 O)2'
_chemical_formula_sum            'Ca H4 O6 S'
_chemical_name_mineral           Gypsum
_chemical_name_systematic        'Calcium sulfate dihydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 151.55
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.47
_cell_length_b                   15.15
_cell_length_c                   6.51
_cell_volume                     491.9
_exptl_crystal_density_meas      2.31
_cod_original_formula_sum        'H4 Ca O6 S'
_cod_database_code               1010981
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 4 e 0. 0.42 0.25 1. 0 d
S1 S6+ 4 e 0. 0.083 -0.25 1. 0 d
O1 O2- 8 f 0.033 0.14 -0.018 1. 0 d
O2 O2- 8 f 0.241 0.026 0.066 1. 0 d
O3 O2- 8 f 0.128 0.314 0.165 1. 2 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168302181
2 ROD 3500028
3 ROD 3500273