#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004034.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_9004034
loop_
_publ_author_name
'Skala, R.'
'Cisarova, I.'
'Drabek, M.'
_publ_section_title
;
 Inversion twinning in troilite
 Sample: Etter
;
_journal_name_full               'American Mineralogist'
_journal_page_first              917
_journal_page_last               921
_journal_paper_doi               10.2138/am.2006.1999
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Fe S'
_chemical_name_mineral           Troilite
_space_group_IT_number           190
_symmetry_space_group_name_Hall  'P -6c -2c'
_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                   5.9650
_cell_length_b                   5.9650
_cell_length_c                   11.7570
_cell_volume                     362.283
_database_code_amcsd             0004158
_exptl_crystal_density_diffrn    4.835
_cod_database_code               9004034
loop_
_space_group_symop_operation_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_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 0.01830 0.01550 0.01300 0.00930 -0.00030 -0.00090
S1 0.01150 0.01150 0.01780 0.00575 0.00000 0.00000
S2 0.01140 0.01140 0.01470 0.00570 0.00000 0.00000
S3 0.01290 0.01100 0.01490 0.00590 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0.37910 0.05490 0.12303 0.01520
S1 0.00000 0.00000 0.00000 0.01360
S2 0.33333 0.66667 0.01980 0.01250
S3 0.66530 -0.00350 0.25000 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004158