data_CdCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   135.96
_cell_angle_beta   135.96
_cell_angle_gamma   64.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Br
_chemical_formula_sum   'Cd1 Cu2 Br1'
_cell_volume   75.0
_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  0.58  1.0
  Cu  Cu2  1  0.0  0.02  0.29  1.0
  Cu  Cu3  1  0.02  0.0  0.29  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_CdCu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   122.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdCu2Br
_chemical_formula_sum   'Cd2 Cu4 Br2'
_cell_volume   149.99
_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  0.42  0.0  0.42  1.0
  Cu  Cu1  4  0.22  0.49  0.74  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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