data_Te3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   149.83
_cell_angle_beta   79.04
_cell_angle_gamma   109.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te3Br
_chemical_formula_sum   'Te3 Br1'
_cell_volume   117.69
_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
  Te  Te1  1  0.0  0.87  0.3  1.0
  Te  Te2  1  0.64  0.27  0.34  1.0
  Te  Te3  1  0.0  0.61  0.01  1.0
  Br  Br0  1  0.0  0.0  0.56  1.0

data_Te3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   71.0
_cell_angle_beta   74.91
_cell_angle_gamma   74.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te3Br
_chemical_formula_sum   'Te3 Br1'
_cell_volume   117.69
_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
  Te  Te0  1  0.13  -0.0  0.57  1.0
  Te  Te1  1  0.38  0.36  0.92  1.0
  Te  Te2  1  0.39  -0.0  0.59  1.0
  Br  Br3  1  0.0  0.0  0.44  1.0

Te Te Te Br
Te Te Te Br 0 3 o + o 0 2 o o o 0 1 o + o 0 1 - + o 0 1 - o o 0 1 - o - 1 2 o - o 1 2 + - o 1 2 + o o 1 2 + o + 1 1 o + + 1 3 + o - 1 3 + o o 1 3 + + o 