#------------------------------------------------------------------------------
#$Date: 2024-05-02 12:48:35 +0200 (Thu 02 de May de 2024) $
#$Revision: 291455 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/79/9007906.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_9007906
loop_
_publ_author_name
'Eriksson, L.'
'Kalinowski, M. P.'
_publ_section_title
;
 Mn1-xFexS, x=0.05, an example of an anti-wurtzite structure
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i92
_journal_page_last               i93
_journal_paper_doi               10.1107/S1600536801016051
_journal_volume                  57
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.05 Mn0.95 S'
_chemical_name_mineral           Rambergite
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.982
_cell_length_b                   3.982
_cell_length_c                   6.445
_cell_formula_units_Z            2
_cell_volume                     88.503
_database_code_amcsd             0010364
_exptl_crystal_density_diffrn    3.267
_cod_original_formula_sum        '(Mn.95 Fe.05) S'
_cod_database_code               9007906
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
Mn 0.01560 0.01560 0.01490 0.00782 0.00000 0.00000
Fe 0.01560 0.01560 0.01490 0.00782 0.00000 0.00000
S 0.01350 0.01350 0.01610 0.00670 0.00000 0.00000
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
Mn 0.66667 0.33333 0.00000 0.95000 0.01540
Fe 0.66667 0.33333 0.00000 0.05000 0.01540
S 0.66667 0.33333 0.62235 1.00000 0.01440
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010364
