data_[Tl4Ni4Sb4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8871]
_cell_length_b [13.0583]
_cell_length_c [10.6739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TlNiSbS3]
_chemical_formula_sum '[Tl4 Ni4 Sb4 S12]'
_cell_volume [541.7984]
_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
[
  Tl  Tl0  4  0.0000  0.2277  0.7500  1
  Ni  Ni1  4  0.0000  0.0834  0.2500  1
  Sb  Sb2  4  0.0000  0.5000  0.0000  1
  S  S3  8  0.0000  0.1366  0.0482  1
  S  S4  4  0.0000  0.4943  0.2500  1
]