data_[Nb4Tl4Cu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  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 [3.5240]
_cell_length_b [14.9199]
_cell_length_c [9.5798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbTlCuS3]
_chemical_formula_sum '[Nb4 Tl4 Cu4 S12]'
_cell_volume [503.6767]
_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
[
  Nb  Nb0  4  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.2555  0.2500  1.0
  Cu  Cu2  4  0.0000  0.4623  0.7500  1.0
  S  S3  8  0.0000  0.3819  0.5497  1.0
  S  S4  4  0.0000  0.0634  0.7500  1.0
]