#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200735.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200735
loop_
_publ_author_name
'Eriksson, Lars'
'Kalinowski, Mariusz P.'
_publ_section_title
;
Mn₁₋ₓ Feₓ S, x ≃ 0.05, an example of the 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_formula_sum            'Fe0.05 Mn0.95 S'
_chemical_formula_weight         87.05
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   3.982(2)
_cell_length_b                   3.982(2)
_cell_length_c                   6.445(3)
_cell_measurement_temperature    293(2)
_cell_volume                     88.49(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.267
_cod_database_code               2200735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn .6667 .3333 1.0000 .0154(2) Uani d SP .95 . . Mn
Fe .6667 .3333 1.0000 .0154(2) Uani d SP .05 . . Fe
S .6667 .3333 .62235(17) .0144(3) Uani d S 1 . . S
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 .0156(2) .0156(2) .0149(3) .00782(11) .000 .000
Fe .0156(2) .0156(2) .0149(3) .00782(11) .000 .000
S .0135(4) .0135(4) .0161(5) .0067(2) .000 .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn S . 2.4338(16) yes
Mn S 4_765 2.4303(12) yes
Mn S 4_655 2.4303(12) ?
Mn S 4_665 2.4303(12) ?
S Fe 4_654 2.4303(12) ?
S Mn 4_654 2.4303(12) ?
S Fe 4_764 2.4303(12) ?
S Mn 4_764 2.4303(12) ?
S Mn 4_664 2.4303(12) ?
S Fe 4_664 2.4303(12) ?
