data_[Tl1V1Cu1Br6]
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
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6739]
_cell_length_b [6.6861]
_cell_length_c [7.2285]
_cell_angle_alpha [92.2511]
_cell_angle_beta [92.6338]
_cell_angle_gamma [115.8105]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlVCuBr6]
_chemical_formula_sum '[Tl1 V1 Cu1 Br6]'
_cell_volume [289.4386]
_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  0.0130  0.9841  0.0006  1.0
  V  V1  1  0.6762  0.3227  0.5022  1.0
  Cu  Cu2  1  0.3390  0.6746  0.4926  1.0
  Br  Br3  1  0.3780  0.0197  0.6732  1.0
  Br  Br4  1  0.3793  0.3804  0.2925  1.0
  Br  Br5  1  0.6183  0.6244  0.7031  1.0
  Br  Br6  1  0.6473  0.0256  0.2769  1.0
  Br  Br7  1  0.9682  0.3539  0.7334  1.0
  Br  Br8  1  0.9809  0.6149  0.3254  1.0
]