data_[Ba4Sm4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sm  1.1700  1.8500  1.2290
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3725]
_cell_length_b [4.2016]
_cell_length_c [11.5265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSmAuS3]
_chemical_formula_sum '[Ba4 Sm4 Au4 S12]'
_cell_volume [599.1976]
_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
[
  Ba  Ba0  4  0.1813  0.2500  0.4829  1
  Sm  Sm1  4  0.0056  0.7500  0.8327  1
  Au  Au2  4  0.1999  0.7500  0.2398  1
  S  S3  4  0.0252  0.7500  0.3393  1
  S  S4  4  0.1112  0.2500  0.9539  1
  S  S5  4  0.2062  0.7500  0.6982  1
]