data_Cd2InBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2InBr
_chemical_formula_sum   'Cd2 In1 Br1'
_cell_volume   107.67
_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  0.88  0.88  0.15  1.0
  Cd  Cd2  1  0.0  0.0  0.81  1.0
  In  In3  1  0.88  0.88  0.66  1.0
  Br  Br0  1  0.0  0.0  0.85  1.0

data_Cd2InBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2InBr
_chemical_formula_sum   'Cd4 In2 Br2'
_cell_volume   215.34
_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  0.81  1.0
  Cd  Cd1  2  0.38  0.5  0.15  1.0
  In  In2  2  0.38  0.5  0.66  1.0
  Br  Br3  2  0.0  0.0  0.85  1.0

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