data_TlV2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.86
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlV2Br
_chemical_formula_sum   'Tl1 V2 Br1'
_cell_volume   84.22
_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  Tl1  1  0.73  0.0  0.09  1.0
  V  V2  1  0.01  0.93  0.17  1.0
  V  V3  1  0.46  0.93  0.02  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlV2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   3.86
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlV2Br
_chemical_formula_sum   'Tl1 V2 Br1'
_cell_volume   84.22
_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  0.73  0.0  0.09  1.0
  V  V1  1  0.01  0.93  0.17  1.0
  V  V2  1  0.46  0.93  0.02  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Tl V V Br