data_CdTeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   130.52
_cell_angle_beta   130.52
_cell_angle_gamma   72.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTeBr2
_chemical_formula_sum   'Cd1 Te1 Br2'
_cell_volume   108.64
_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
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.65  1.0
  Br  Br0  1  0.0  0.42  0.33  1.0
  Br  Br1  1  0.42  0.0  0.33  1.0

data_CdTeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   126.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdTeBr2
_chemical_formula_sum   'Cd2 Te2 Br4'
_cell_volume   217.28
_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
  Cd  Cd0  2  0.0  0.0  0.0  1.0
  Te  Te1  2  0.0  0.0  0.65  1.0
  Br  Br2  4  0.29  0.29  0.91  1.0

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