data_2200735
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  i92
_journal_page_last  i93
_publ_section_title
;
Mn~1-x~ Fe~x~ S, x \\simeq 0.05, an example of the anti-wurtzite structure
;
loop_
_publ_author_name
  'Eriksson, Lars'
  'Kalinowski, Mariusz P.'
_chemical_formula_sum  'Fe0.05 Mn0.95 S'
_chemical_formula_weight  87.05
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63 m c'
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'
_cell_length_a  3.982(2)
_cell_length_b  3.982(2)
_cell_length_c  6.445(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  88.49(8)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.267
_diffrn_ambient_temperature  293(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) ?