data_[Ti2Tl4V4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [C2/m]
_cell_length_a [5.9836]
_cell_length_b [10.4924]
_cell_length_c [7.9239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTl2(VS3)2]
_chemical_formula_sum '[Ti2 Tl4 V4 S12]'
_cell_volume [479.6632]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1621  0.0000  1.0
  V  V2  4  0.0000  0.3233  0.5000  1.0
  S  S3  8  0.2340  0.1659  0.6843  1.0
  S  S4  4  0.2214  0.5000  0.6749  1.0
]