data_[Lu4Cu4Pb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8984]
_cell_length_b [12.9901]
_cell_length_c [10.0173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LuCuPbS3]
_chemical_formula_sum '[Lu4 Cu4 Pb4 S12]'
_cell_volume [507.2817]
_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
[
  Lu  Lu0  4  0.0000  0.0019  0.5009  1.0
  Cu  Cu1  4  0.0000  0.4653  0.2503  1.0
  Pb  Pb2  4  0.0000  0.2552  0.7793  1.0
  S  S3  4  0.0000  0.0718  0.2498  1.0
  S  S4  4  0.0000  0.3635  0.0600  1.0
  S  S5  4  0.0000  0.3636  0.4406  1.0
]