data_[La6Cu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [I4/mmm]
_cell_length_a [4.5638]
_cell_length_b [4.5638]
_cell_length_c [22.9717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La3(CuS3)2]
_chemical_formula_sum '[La6 Cu4 S12]'
_cell_volume [478.4636]
_cell_formula_units_Z [2]
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
[
  La  La0  4  0.0000  0.0000  0.1721  1.0
  La  La1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.0000  0.0000  0.3999  1.0
  S  S3  8  0.0000  0.5000  0.0823  1.0
  S  S4  4  0.0000  0.0000  0.2949  1.0
]