data_[Tl6V2Se8]
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 [Pmn2_1]
_cell_length_a [9.2478]
_cell_length_b [9.4519]
_cell_length_c [6.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3VSe4]
_chemical_formula_sum '[Tl6 V2 Se8]'
_cell_volume [570.3682]
_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  0.2027  0.3348  0.9012  1.0
  Tl  Tl1  2  0.0000  0.1125  0.4110  1.0
  V  V2  2  0.0000  0.7950  0.0433  1.0
  Se  Se3  4  0.2096  0.6816  0.9401  1.0
  Se  Se4  2  0.0000  0.0288  0.9502  1.0
  Se  Se5  2  0.0000  0.7899  0.3975  1.0
]