data_[Tl2V2Se8]
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 [P1]
_cell_length_a [6.4044]
_cell_length_b [7.4144]
_cell_length_c [7.9911]
_cell_angle_alpha [108.7621]
_cell_angle_beta [108.3225]
_cell_angle_gamma [102.4866]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlVSe4]
_chemical_formula_sum '[Tl2 V2 Se8]'
_cell_volume [319.1152]
_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  1  0.3272  0.3008  0.6161  1
  Tl  Tl1  1  0.5780  0.7154  0.3803  1
  V  V2  1  0.2855  0.9898  0.9921  1
  V  V3  1  0.7205  0.9870  0.9923  1
  Se  Se4  1  0.0237  0.8236  0.1438  1
  Se  Se5  1  0.1519  0.2726  0.1791  1
  Se  Se6  1  0.3643  0.9134  0.6876  1
  Se  Se7  1  0.4213  0.6909  0.9737  1
  Se  Se8  1  0.6212  0.3049  0.0842  1
  Se  Se9  1  0.6672  0.1497  0.3044  1
  Se  Se10  1  0.8541  0.6981  0.8058  1
  Se  Se11  1  0.9851  0.1538  0.8405  1
]