#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000039.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_5000039
loop_
_publ_author_name
'Cole, W F'
'Lancucki, C J'
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              921
_journal_page_last               929
_journal_paper_doi               10.1107/S0567740874004055
_journal_volume                  30
_journal_year                    1974
_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  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.60(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.670(2)
_cell_length_b                   15.201(2)
_cell_length_c                   6.533(2)
_cell_volume                     494.4
_exptl_crystal_density_meas      2.31
_refine_ls_R_factor_all          0.011
_cod_database_code               5000039
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,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
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 0.5 0.0787(6) 0.25 1. 0 d
S1 S6+ 4 e 0. 0.0784(7) 0.75 1. 0 d
O1 O2- 8 f 0.9623(10) 0.1314(5) 0.5515(9) 1. 0 d
O2 O2- 8 f 0.7586(10) 0.0216(5) 0.6674(8) 1. 0 d
O3 O2- 8 f 0.3784(12) 0.1824(6) 0.4597(11) 1. 2 d
H1 H1+ 8 f -1. -1. -1. 2. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
S6+ 6.000
O2- -2.000
H1+ 1.000