data_[La4Tl4Cu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0430]
_cell_length_b [13.7238]
_cell_length_c [11.2225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LaTlCuS3]
_chemical_formula_sum '[La4 Tl4 Cu4 S12]'
_cell_volume [622.6874]
_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
[
  La  La0  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.2489  0.2500  1.0
  Cu  Cu2  4  0.0000  0.4709  0.7500  1.0
  S  S3  8  0.0000  0.3709  0.5830  1.0
  S  S4  4  0.0000  0.0596  0.7500  1.0
]