data_[Tl6V2Te6]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [6.4215]
_cell_length_b [21.3355]
_cell_length_c [9.7185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Tl3VTe3]
_chemical_formula_sum '[Tl6 V2 Te6]'
_cell_volume [1331.4953]
_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  0.2500  0.3515  0.3126  1
  Tl  Tl1  2  0.2500  0.5000  0.8757  1
  V  V2  2  0.0000  0.5000  0.5000  1
  Te  Te3  4  0.2500  0.4052  0.6185  1
  Te  Te4  2  0.2500  0.5000  0.2611  1
]