data_[Ti2Tl6V4S12]
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 [5.9892]
_cell_length_b [10.3075]
_cell_length_c [8.1677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0442]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiTl3(VS3)2]
_chemical_formula_sum '[Ti2 Tl6 V4 S12]'
_cell_volume [504.2285]
_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  0.0000  1.0
  Tl  Tl1  4  0.0000  0.3312  0.5000  1.0
  Tl  Tl2  2  0.0000  0.0000  0.5000  1.0
  V  V3  4  0.0000  0.3471  0.0000  1.0
  S  S4  8  0.1672  0.1704  0.1664  1.0
  S  S5  4  0.1647  0.5000  0.1773  1.0
]