data_CdAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.91
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAs2Br
_chemical_formula_sum   'Cd1 As2 Br1'
_cell_volume   97.15
_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  Cd3  1  0.0  0.0  0.05  1.0
  As  As0  1  0.62  0.45  0.25  1.0
  As  As1  1  0.62  0.45  0.85  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_CdAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.91
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdAs2Br
_chemical_formula_sum   'Cd1 As2 Br1'
_cell_volume   97.15
_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  0.0  0.0  0.05  1.0
  As  As1  1  0.62  0.45  0.25  1.0
  As  As2  1  0.62  0.45  0.85  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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