data_[Ba4Er4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0980]
_cell_length_b [13.8009]
_cell_length_c [10.3094]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaErAuS3]
_chemical_formula_sum '[Ba4 Er4 Au4 S12]'
_cell_volume [583.0524]
_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  0.0000  0.2530  0.2500  1.0
  Er  Er1  4  0.0000  0.0000  0.0000  1.0
  Au  Au2  4  0.0000  0.4613  0.7500  1.0
  S  S3  8  0.0000  0.3668  0.5465  1.0
  S  S4  4  0.0000  0.0757  0.7500  1.0
]