data_VTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.94
_cell_length_b   10.94
_cell_length_c   10.94
_cell_angle_alpha   18.78
_cell_angle_beta   18.78
_cell_angle_gamma   18.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VTeBr2
_chemical_formula_sum   'V1 Te1 Br2'
_cell_volume   118.47
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Te  Te2  1  0.0  0.0  0.11  1.0
  Br  Br0  1  0.0  0.0  0.05  1.0
  Br  Br1  1  0.0  0.0  0.17  1.0

data_VTeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.18
_cell_length_b   3.57
_cell_length_c   10.94
_cell_angle_alpha   90.0
_cell_angle_beta   100.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VTeBr2
_chemical_formula_sum   'V2 Te2 Br4'
_cell_volume   236.95
_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
  V  V0  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.0  0.0  0.89  1.0
  Br  Br2  2  0.0  0.0  0.83  1.0
  Br  Br3  2  0.0  0.0  0.95  1.0

V Te Br Br
V Te Br Br 0 2 o o o 1 2 o o o 1 3 o o o 