data_TeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.68
_cell_length_b   8.68
_cell_length_c   7.79
_cell_angle_alpha   99.24
_cell_angle_beta   99.24
_cell_angle_gamma   27.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeBr2
_chemical_formula_sum   'Te2 Br4'
_cell_volume   267.22
_cell_formula_units_Z   2
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
  Te  Te4  1  0.29  0.0  0.64  1.0
  Te  Te5  1  0.42  0.0  0.02  1.0
  Br  Br0  1  0.67  0.0  0.65  1.0
  Br  Br1  1  0.85  0.0  0.85  1.0
  Br  Br2  1  0.53  0.0  0.27  1.0
  Br  Br3  1  0.14  0.0  0.22  1.0

data_TeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   7.79
_cell_length_c   8.68
_cell_angle_alpha   99.24
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeBr2
_chemical_formula_sum   'Te2 Br4'
_cell_volume   267.22
_cell_formula_units_Z   2
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
  Te  Te0  1  0.0  0.02  0.42  1.0
  Te  Te1  1  0.0  0.64  0.29  1.0
  Br  Br2  1  0.0  0.22  0.14  1.0
  Br  Br3  1  0.0  0.27  0.53  1.0
  Br  Br4  1  0.0  0.65  0.67  1.0
  Br  Br5  1  0.0  0.85  0.85  1.0

Te Te Br Br Br Br
Te Te Br Br Br Br 0 5 o o o 0 2 o o o 0 1 o o + 1 4 o o o 1 5 o o o 2 3 o o o 3 5 + o + 4 5 o o o 