data_[Tl2V10Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3086]
_cell_length_b [3.4844]
_cell_length_c [9.2401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2461]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlV5Se8]
_chemical_formula_sum '[Tl2 V10 Se16]'
_cell_volume [573.7917]
_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  2  0.0000  0.0000  0.0000  1.0
  V  V1  4  0.1452  0.0000  0.4970  1.0
  V  V2  4  0.2071  0.0000  0.8339  1.0
  V  V3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0696  0.0000  0.6803  1.0
  Se  Se5  4  0.0867  0.5000  0.3200  1.0
  Se  Se6  4  0.1643  0.5000  0.9959  1.0
  Se  Se7  4  0.2404  0.5000  0.6496  1.0
]