data_[K1Tl1V1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  V  1.6300  1.3500  0.7775
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.7458]
_cell_length_b [7.7458]
_cell_length_c [6.4695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [KTlVBr6]
_chemical_formula_sum '[K1 Tl1 V1 Br6]'
_cell_volume [336.1569]
_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
[
  K  K0  1  0.3333  0.6667  0.5000  1.0
  Tl  Tl1  1  0.6667  0.3333  0.0000  1.0
  V  V2  1  0.0000  0.0000  0.5000  1.0
  Br  Br3  6  0.2614  0.0006  0.7270  1.0
]