data_[Ba4La4Cu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  La  1.1000  1.9500  1.1720
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2585]
_cell_length_b [4.2016]
_cell_length_c [8.3806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4100]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaLaCuS3]
_chemical_formula_sum '[Ba4 La4 Cu4 S12]'
_cell_volume [625.3853]
_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  0.1285  0.0000  0.0699  1
  La  La1  4  0.1603  0.0000  0.5794  1
  Cu  Cu2  4  0.0361  0.5000  0.7205  1
  S  S3  4  0.1659  0.5000  0.8134  1
  S  S4  4  0.1768  0.5000  0.3568  1
  S  S5  2  0.0000  0.0000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]