data_[Tl4V4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3507]
_cell_length_b [3.3493]
_cell_length_c [13.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlVS3]
_chemical_formula_sum '[Tl4 V4 S12]'
_cell_volume [437.4882]
_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  0.0150  0.7500  0.1654  1
  V  V1  4  0.1570  0.2500  0.4276  1
  S  S2  4  0.0183  0.2500  0.5952  1
  S  S3  4  0.2013  0.2500  0.9991  1
  S  S4  4  0.2431  0.2500  0.2860  1
]