data_Cd2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.27
_cell_length_b   8.27
_cell_length_c   8.27
_cell_angle_alpha   25.35
_cell_angle_beta   25.35
_cell_angle_gamma   25.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2CuBr
_chemical_formula_sum   'Cd2 Cu1 Br1'
_cell_volume   91.12
_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  0.0  0.0  0.75  1.0
  Cd  Cd2  1  0.0  0.0  0.24  1.0
  Cu  Cu3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.99  1.0

data_Cd2CuBr
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.28
_cell_length_b   3.63
_cell_length_c   8.27
_cell_angle_alpha   90.0
_cell_angle_beta   104.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Cd2CuBr
_chemical_formula_sum   'Cd4 Cu2 Br2'
_cell_volume   182.24
_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, 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
  Cd  Cd0  4  0.0  0.0  0.25  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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