data_[Tl1V6P1Se7]
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
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.5827]
_cell_length_b [9.5827]
_cell_length_c [3.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [TlV6PSe7]
_chemical_formula_sum '[Tl1 V6 P1 Se7]'
_cell_volume [269.0430]
_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  0.0000  0.0000  0.5000  1.0
  V  V1  3  0.1315  0.6234  0.0000  1.0
  V  V2  3  0.4868  0.1187  0.5000  1.0
  P  P3  1  0.3333  0.6667  0.5000  1.0
  Se  Se4  3  0.0530  0.3369  0.0000  1.0
  Se  Se5  3  0.3483  0.3033  0.5000  1.0
  Se  Se6  1  0.6667  0.3333  0.0000  1.0
]