data_Cd2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   5.78
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   96.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SeBr
_chemical_formula_sum   'Cd2 Se1 Br1'
_cell_volume   105.51
_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  Cd1  1  0.72  0.0  0.34  1.0
  Cd  Cd2  1  0.14  0.89  0.9  1.0
  Se  Se3  1  0.12  0.0  0.92  1.0
  Br  Br0  1  0.27  0.89  0.7  1.0

data_Cd2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.6
_cell_length_c   5.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SeBr
_chemical_formula_sum   'Cd2 Se1 Br1'
_cell_volume   105.51
_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  Cd0  1  0.28  0.66  0.0  1.0
  Cd  Cd1  1  0.86  0.1  0.11  1.0
  Se  Se2  1  0.88  0.08  0.0  1.0
  Br  Br3  1  0.73  0.3  0.11  1.0

Cd Cd Se Br
Cd Cd Se Br 0 1 o - - 0 1 + - - 0 1 + - o 0 3 o - o 0 3 + - o 0 2 o o - 0 2 + o - 0 2 + o o 1 2 o + o 1 3 o o o 