#------------------------------------------------------------------------------
#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011074.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_1011074
loop_
_publ_author_name
'Onorato, E'
_publ_section_title              'Ueber den Feinbau des Gipses'
_journal_coden_ASTM              ZEKGAX
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_page_first              277
_journal_page_last               325
_journal_volume                  71
_journal_year                    1929
_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'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.97
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.47
_cell_length_b                   15.15
_cell_length_c                   6.28
_cell_volume                     984.0
_exptl_crystal_density_meas      2.31
_[local]_cod_chemical_formula_sum_orig 'H4 Ca O6 S'
_cod_database_code               1011074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-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
S1 S6+ 4 g 0. 0.225 0. 1. 0 d
Ca1 Ca2+ 4 h 0. 0.23 0.5 1. 0 d
O1 O2- 8 j 0.234 0.162 0.435 1. 0 d
O2 O2- 8 j 0.135 0.288 0.012 1. 0 d
O3 O2- 4 h 0. 0.12 0.5 1. 2 d
O4 O2- 4 h 0. 0.36 0.5 1. 2 d
H1 H1+ 4 h -1. -1. -1. 4. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
S6+ 6.000
Ca2+ 2.000
O2- -2.000
H1+ 1.000