data_Tl2VBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2VBr
_chemical_formula_sum   'Tl2 V1 Br1'
_cell_volume   100.5
_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  0.62  0.0  0.83  1.0
  Tl  Tl2  1  0.0  0.62  0.83  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.62  0.62  0.0  1.0

data_Tl2VBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2VBr
_chemical_formula_sum   'Tl4 V2 Br2'
_cell_volume   201.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.31  0.31  0.83  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.12  0.5  -0.0  1.0

Tl Tl V Br
Tl Tl V Br 0 3 o - + 0 2 + o + 1 3 - o + 1 2 o + + 