data_[Tl3V1Se4]
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 [3.8109]
_cell_length_b [8.1051]
_cell_length_c [20.2332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [94.4255]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl3VSe4]
_chemical_formula_sum '[Tl3 V1 Se4]'
_cell_volume [623.0944]
_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
[
  Tl  Tl0  1  0.1133  0.4386  0.3629  1
  Tl  Tl1  1  0.5739  0.0727  0.4355  1
  Tl  Tl2  1  0.5975  0.2551  0.6215  1
  V  V3  1  0.1486  0.6600  0.5048  1
  Se  Se4  1  0.1181  0.3567  0.5117  1
  Se  Se5  1  0.6510  0.6989  0.4179  1
  Se  Se6  1  0.6561  0.6954  0.5895  1
  Se  Se7  1  0.9730  0.9504  0.5563  1
]