data_[Mn4Au4S8]
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 [Pnma]
_cell_length_a [7.3982]
_cell_length_b [3.1934]
_cell_length_c [13.8275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MnAuS2]
_chemical_formula_sum '[Mn4 Au4 S8]'
_cell_volume [326.6850]
_cell_formula_units_Z [4]
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  4  0.0481  0.2500  0.9286  1.0
  Au  Au1  4  0.0183  0.7500  0.5982  1.0
  S  S2  4  0.1666  0.2500  0.0768  1.0
  S  S3  4  0.2181  0.7500  0.8501  1.0
]