data_[Lu4Cu4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [3.9320]
_cell_length_b [6.1962]
_cell_length_c [13.1821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LuCuS2]
_chemical_formula_sum '[Lu4 Cu4 S8]'
_cell_volume [321.1627]
_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  0.2179  0.2462  0.1342  1.0
  Cu  Cu1  4  0.2065  0.1518  0.4436  1.0
  S  S2  4  0.2160  0.4843  0.9600  1.0
  S  S3  4  0.2217  0.0190  0.7927  1.0
]