#------------------------------------------------------------------------------
#$Date: 2008-03-10 10:25:41 +0200 (Mon, 10 Mar 2008) $
#$Revision: 255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004036.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_9004036
loop_
_publ_author_name
'Skala R'
'Cisarova I'
'Drabek M'
_publ_section_title
;
 Inversion twinning in troilite
 Sample: Synthetic
;
_journal_name_full               'American Mineralogist'
_journal_page_first              917
_journal_page_last               921
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Fe S'
_chemical_name_mineral           Troilite
_symmetry_space_group_name_H-M   'P -6 2 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.9660
_cell_length_b                   5.9660
_cell_length_c                   11.7650
_cell_volume                     362.651
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-x+y,1/2+z
-x+y,-x,1/2-z
y,x,-z
-y,x-y,z
x-y,-y,1/2+z
x,y,1/2-z
-x,-x+y,-z
-x+y,-x,z
y,x,1/2+z
-y,x-y,1/2-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
Fe1 0.37860 0.05460 0.12302 0.01800
S1 0.00000 0.00000 0.00000 0.01720
S2 0.33333 0.66667 0.01980 0.01490
S3 0.66560 -0.00290 0.25000 0.01500
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe1 0.02150 0.01820 0.01540 0.01080 -0.00060 -0.00130
S1 0.01610 0.01610 0.01940 0.00805 0.00000 0.00000
S2 0.01460 0.01460 0.01570 0.00785 0.00000 0.00000
S3 0.01410 0.01440 0.01720 0.00750 0.00000 0.00000