data_global
_chemical_name_mineral 'Rambergite'
loop_
_publ_author_name
'Eriksson L'
'Kalinowski M P'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 57 
_journal_year 2001
_journal_page_first i92
_journal_page_last i93
_publ_section_title
;
 Mn1-xFexS, x=0.05, an example of an anti-wurtzite structure
;
_database_code_amcsd 0010364
_chemical_compound_source 'Synthetic'
_chemical_formula_sum '(Mn.95 Fe.05) S'
_cell_length_a 3.982
_cell_length_b 3.982
_cell_length_c 6.445
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 88.503
_exptl_crystal_density_diffrn      3.267
_symmetry_space_group_name_H-M 'P 63 m c'
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_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_
_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