data_CdPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   130.92
_cell_angle_beta   130.92
_cell_angle_gamma   71.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdPb2Br
_chemical_formula_sum   'Cd1 Pb2 Br1'
_cell_volume   117.76
_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  0.82  1.0
  Pb  Pb2  1  0.0  0.47  0.41  1.0
  Pb  Pb3  1  0.47  0.0  0.41  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_CdPb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   125.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdPb2Br
_chemical_formula_sum   'Cd2 Pb4 Br2'
_cell_volume   235.51
_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  0.18  0.0  0.18  1.0
  Pb  Pb1  4  0.33  0.26  0.06  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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