#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/78/9017804.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_9017804
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 = 298 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                 118.015
_cell_angle_gamma                90
_cell_length_a                   11.9258
_cell_length_b                   6.8822
_cell_length_c                   12.9245
_cell_formula_units_Z            4
_cell_volume                     936.490
_database_code_amcsd             0020605
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    4.592
_cod_data_source_file            inputs/fixed/downloads/19/19502.cif
_cod_data_source_block           19502
_cod_database_code               9017804
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 0.12600 0.09810 0.99080 0.00925
Fe2 0.25600 0.12660 0.24620 0.00925
Fe3 0.35940 0.14010 0.50000 0.00925
Fe4 0.00000 0.39310 0.25000 0.00925
S1 0.89570 0.12280 0.87550 0.00925
S2 0.35310 0.12510 0.12340 0.00925
S3 0.86010 0.12540 0.13780 0.00925
S4 0.60240 0.12410 0.62060 0.00925
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020605