data_CdCu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   5.7
_cell_angle_alpha   102.14
_cell_angle_beta   102.14
_cell_angle_gamma   42.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Br
_chemical_formula_sum   'Cd1 Cu2 Br1'
_cell_volume   81.6
_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  0.68  0.0  0.78  1.0
  Cu  Cu2  1  0.13  0.0  0.86  1.0
  Cu  Cu3  1  0.23  0.0  0.7  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_CdCu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.65
_cell_length_c   5.7
_cell_angle_alpha   102.14
_cell_angle_beta   90.0
_cell_angle_gamma   111.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCu2Br
_chemical_formula_sum   'Cd1 Cu2 Br1'
_cell_volume   81.6
_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  0.32  0.22  1.0
  Cu  Cu1  1  0.0  0.77  0.3  1.0
  Cu  Cu2  1  0.0  0.87  0.14  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Cd Cu Cu Br