data_TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37
_cell_length_b   9.37
_cell_length_c   9.37
_cell_angle_alpha   25.94
_cell_angle_beta   25.94
_cell_angle_gamma   25.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeBr
_chemical_formula_sum   'Te2 Br2'
_cell_volume   138.72
_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  Te2  1  0.0  0.0  0.64  1.0
  Te  Te3  1  0.0  0.0  0.51  1.0
  Br  Br0  1  0.0  0.0  0.4  1.0
  Br  Br1  1  0.0  0.0  0.75  1.0

data_TeBr
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.29
_cell_length_b   4.21
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   105.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   TeBr
_chemical_formula_sum   'Te4 Br4'
_cell_volume   277.43
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Te  Te0  4  0.0  0.0  0.06  1.0
  Br  Br1  4  -0.0  0.0  0.18  1.0

Te Te Br Br