#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017803.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_9017803
loop_
_publ_author_name
'Powell, A. V.'
'Vaqueiro, P.'
'Knight, K. S.'
'Chapon, L. C.'
'Sanchez, R. D.'
_publ_section_title
;
 Structure and magnetism in synthetic pyrrhotite Fe7S8:
 A powder neutron-diffraction study
 Note: T = 11 K
;
_journal_name_full               'Physical Review'
_journal_page_first              014415
_journal_page_last               014412
_journal_volume                  B70
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe7 S8'
_chemical_name_mineral           Pyrrhotite
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.075
_cell_angle_gamma                90
_cell_length_a                   11.8656
_cell_length_b                   6.8482
_cell_length_c                   12.8958
_cell_formula_units_Z            4
_cell_volume                     924.584
_database_code_amcsd             0020604
_diffrn_ambient_temperature      11
_exptl_crystal_density_diffrn    4.651
_cod_data_source_file            inputs/fixed/downloads/19/19501.cif
_cod_data_source_block           19501
_cod_database_code               9017803
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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 0.12680 0.10300 0.99020 0.01191
Fe2 0.25600 0.11900 0.24690 0.01191
Fe3 0.36100 0.14400 0.50470 0.01191
Fe4 0.00000 0.37800 0.25000 0.01191
S1 0.90500 0.12500 0.88400 0.01191
S2 0.34900 0.12600 0.11400 0.01191
S3 0.85400 0.12600 0.13900 0.01191
S4 0.60100 0.13100 0.61900 0.01191
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020604