data_[Mn2Au2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1536]
_cell_length_b [6.8857]
_cell_length_c [7.0002]
_cell_angle_alpha [111.9359]
_cell_angle_beta [111.9120]
_cell_angle_gamma [100.8792]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnAuS4]
_chemical_formula_sum '[Mn2 Au2 S8]'
_cell_volume [235.9740]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Mn  Mn0  2  0.1702  0.9603  0.9553  1
  Au  Au1  2  0.2051  0.9024  0.4541  1
  S  S2  2  0.0718  0.2713  0.9717  1
  S  S3  2  0.1686  0.6391  0.6114  1
  S  S4  2  0.2450  0.1800  0.3206  1
  S  S5  2  0.4738  0.1322  0.8800  1
]