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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/06/9000613.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_9000613
loop_
_publ_author_name
'Hazen, R. M.'
'Finger, L. W.'
_publ_section_title
;
 The crystal structures and compressibilities of layer minerals at high
 pressure.  I. SnS2, berndtite
 P = 1 atm
;
_journal_name_full               'American Mineralogist'
_journal_page_first              289
_journal_page_last               292
_journal_volume                  63
_journal_year                    1978
_chemical_formula_sum            'S2 Sn'
_chemical_name_mineral           Berndtite-2T
_space_group_IT_number           164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.638
_cell_length_b                   3.638
_cell_length_c                   5.880
_cell_volume                     67.396
_diffrn_ambient_pressure         100
_exptl_crystal_density_diffrn    4.505
_[local]_cod_chemical_formula_sum_orig 'Sn S2'
_cod_database_code               9000613
_amcsd_database_code             AMCSD#0000624
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,z
y,-x+y,-z
-x,-x+y,-z
-x+y,-x,z
-x+y,y,z
-x,-y,-z
y,x,-z
-y,x-y,z
x,x-y,z
x-y,x,-z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Sn 0.00000 0.00000 0.00000 0.01773
S 0.66667 0.33333 -0.25000 0.02280