#------------------------------------------------------------------------------
#$Date: 2017-09-11 08:26:27 +0200 (lun 11 de sep de 2017) $
#$Revision: 200438 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/22/9012208.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9012208
loop_
_publ_author_name
'Bezou, C.'
'Nonat, A.'
'Mutin, J. C.'
'Christensen, A. N.'
'Lehmann, M. S.'
_publ_section_title
;
 Of the crystal structure of gamma-CaSO4, CaSO4*0.5(H2O), and CaSO4*0.6(H2O)
 by powder diffraction methods
 Locality: Maurienne, France
 Sample: SH1, X-ray diffraction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              165
_journal_page_last               176
_journal_paper_doi               10.1006/jssc.1995.1260
_journal_volume                  117
_journal_year                    1995
_chemical_formula_sum            'Ca H O4.5 S'
_chemical_name_mineral           Bassanite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.27
_cell_angle_gamma                90
_cell_length_a                   12.0317
_cell_length_b                   6.9272
_cell_length_c                   12.6711
_cell_volume                     1056.074
_exptl_crystal_density_diffrn    2.739
_cell_formula_units_Z            12
_cod_depositor_comments
;
    Z inserted and formula changed to fit usual chemical conventions
    Oxygen water renamed so that they are recognized as oxygens
                             miguel
;
_cod_original_formula_sum        'Ca2 S2 O9 H2'
_cod_database_code               9012208
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-x,y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.00000 0.00300 0.50000 0.00633
Ca2 0.72000 0.16400 0.15800 0.00633
Ca3 0.26300 0.20600 0.33600 0.00507
Ca4 0.00000 0.00000 0.00000 0.00380
S2 0.00100 0.00300 0.25400 0.01013
S3 0.72400 0.17200 0.41800 0.01013
S4 0.27500 0.18300 0.08600 0.01140
O11 0.07600 0.14400 0.30900 0.01267
O12 0.06600 -0.13000 0.18600 0.01140
O21 -0.06900 0.10800 0.17600 0.01267
O22 -0.06300 -0.11100 0.33100 0.01140
O31 0.73700 0.30600 0.33000 0.01140
O32 0.63500 0.22700 0.49500 0.01267
O33 0.82400 0.15700 0.48500 0.01267
O34 0.70000 -0.01600 0.36500 0.01267
O41 0.23600 0.34900 0.14700 0.01393
O42 0.37800 0.24100 0.02800 0.00760
O43 0.19600 0.09900 0.00900 0.00887
O44 0.30000 0.04300 0.16900 0.01013
O52 0.04400 0.48100 0.65000 0.03166
O51 0.00000 0.34700 0.00000 0.02786
