data_[Zr1Tl3V2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [P-31m]
_cell_length_a [6.4952]
_cell_length_b [6.4952]
_cell_length_c [8.1441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [ZrTl3(VSe3)2]
_chemical_formula_sum '[Zr1 Tl3 V2 Se6]'
_cell_volume [297.5437]
_cell_formula_units_Z [1]
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
[
  Zr  Zr0  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  2  0.3333  0.6667  0.5000  1.0
  Tl  Tl2  1  0.0000  0.0000  0.5000  1.0
  V  V3  2  0.3333  0.6667  0.0000  1.0
  Se  Se4  6  0.0000  0.3485  0.1839  1.0
]