data_[Tl6V2S8]
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 [Pmn2_1]
_cell_length_a [9.0774]
_cell_length_b [9.0682]
_cell_length_c [6.2889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3VS4]
_chemical_formula_sum '[Tl6 V2 S8]'
_cell_volume [517.6813]
_cell_formula_units_Z [2]
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  0.2076  0.6673  0.0916  1.0
  Tl  Tl1  2  0.0000  0.8857  0.5828  1.0
  V  V2  2  0.0000  0.2025  0.9625  1.0
  S  S3  4  0.2014  0.3139  0.0608  1.0
  S  S4  2  0.0000  0.2084  0.6156  1.0
  S  S5  2  0.0000  0.9719  0.0497  1.0
]