data_[Ba4Er4Cu4S12]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1911]
_cell_length_b [3.9984]
_cell_length_c [13.5686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaErCuS3]
_chemical_formula_sum '[Ba4 Er4 Cu4 S12]'
_cell_volume [552.8897]
_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  0.2409  0.2500  0.5048  1
  Er  Er1  4  0.0092  0.7500  0.7526  1
  Cu  Cu2  4  0.2413  0.7500  0.2805  1
  S  S3  4  0.0528  0.7500  0.3785  1
  S  S4  4  0.0723  0.2500  0.8814  1
  S  S5  4  0.2419  0.2500  0.1833  1
]