#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/68/9016891.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_9016891
loop_
_publ_author_name
'Liles, D. C.'
'de Villiers, J. P. R.'
_publ_section_title
;
 Redetermination of structure of 5C pyrrhotite at low
 temperature and at room temperature
 T = 120 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              257
_journal_page_last               261
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Silberberg mine, Bodenmais, Germany'
_chemical_formula_sum            'Fe4.509 S5'
_chemical_name_mineral           Pyrrhotite
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.975
_cell_angle_gamma                90
_cell_length_a                   6.8673
_cell_length_b                   28.6536
_cell_length_c                   6.8592
_cell_formula_units_Z            8
_cell_volume                     1169.173
_database_code_amcsd             0020728
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    4.683
_cod_data_source_file            inputs/fixed/downloads/05/05241.cif
_cod_data_source_block           05241
_cod_database_code               9016891
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Fe1 0.46648 0.21539 0.75090 1.00000 0.00840
Fe2 0.00010 -0.09022 0.72880 0.50000 0.00990
Fe3 0.50140 0.11532 0.73340 1.00000 0.01410
Fe4 0.01910 -0.08458 0.27650 1.00000 0.01100
Fe5 -0.01130 0.01172 0.76610 1.00000 0.00970
Fe6 0.52690 0.31543 0.75060 1.00000 0.01080
Fe7 -0.03518 0.01518 0.21260 1.00000 0.00930
Fe8 0.98410 0.31513 0.75820 1.00000 0.01010
Fe9 0.00380 -0.17982 0.77310 0.49600 0.00840
Fe10 -0.47020 0.01493 0.78180 1.00000 0.00750
Fe11 0.47440 -0.08539 0.72460 1.00000 0.00950
Fe12 0.50830 0.01958 0.23330 0.87700 0.00860
Fe13 0.01100 0.11568 0.25560 1.00000 0.01280
Fe14 0.49370 0.21045 0.22520 0.87800 0.00980
Fe15 0.01268 0.21833 0.27720 1.00000 0.00900
Fe16 0.03225 0.21504 0.74660 1.00000 0.00800
Fe17 0.49700 -0.18685 0.73880 1.00000 0.01290
Fe18 -0.01180 0.11425 0.74410 1.00000 0.01190
Fe19 0.49640 0.11490 0.26440 0.28300 0.01590
Fe20 -0.50490 -0.08322 0.25690 1.00000 0.01260
S1 0.33100 -0.02954 0.41590 1.00000 0.00390
S2 0.33220 -0.03473 0.91620 1.00000 0.00530
S3 -0.16230 0.16557 0.41760 1.00000 0.00490
S4 0.16450 -0.13736 0.58160 1.00000 0.00670
S5 -0.17120 -0.04062 0.91670 1.00000 0.00610
S6 -0.16970 -0.03387 0.41550 1.00000 0.00490
S7 0.66900 0.26050 0.58520 1.00000 0.00580
S8 0.33200 0.16087 0.91260 1.00000 0.00710
S9 0.16290 0.06521 0.08040 1.00000 0.00520
S10 0.16410 0.06239 0.58090 1.00000 0.00570
S11 0.33370 0.16702 0.41530 1.00000 0.00540
S12 0.66880 0.26564 0.08440 1.00000 0.00570
S13 0.16880 0.26496 0.08490 1.00000 0.00440
S14 -0.33780 -0.13449 0.08120 1.00000 0.00560
S15 0.17090 0.27156 0.58790 1.00000 0.00330
S16 0.83550 0.16862 0.91690 1.00000 0.00490
S17 0.16460 -0.13160 0.08330 1.00000 0.00560
S18 -0.34160 -0.13465 0.57900 1.00000 0.00580
S19 0.66740 0.07015 0.08010 1.00000 0.00460
S20 0.66580 0.06412 0.58150 1.00000 0.00520
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020728
