data_[Lu4Tl4Zn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  Tl  1.6200  1.9000  1.3325
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.2152]
_cell_length_b [3.9694]
_cell_length_c [8.8183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LuTlZnS3]
_chemical_formula_sum '[Lu4 Tl4 Zn4 S12]'
_cell_volume [552.5172]
_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  0.1684  0.0000  0.0849  1
  Tl  Tl1  4  0.1443  0.0000  0.5605  1
  Zn  Zn2  4  0.0020  0.5000  0.2182  1
  S  S3  4  0.1530  0.5000  0.2743  1
  S  S4  4  0.1615  0.5000  0.8704  1
  S  S5  2  0.0000  0.0000  0.0000  1
  S  S6  2  0.0000  0.5000  0.5000  1
]