data_Cd2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   6.88
_cell_angle_alpha   116.02
_cell_angle_beta   116.02
_cell_angle_gamma   45.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2HgBr
_chemical_formula_sum   'Cd2 Hg1 Br1'
_cell_volume   116.83
_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  0.22  0.0  0.18  1.0
  Cd  Cd2  1  0.12  0.0  0.87  1.0
  Hg  Hg3  1  0.17  0.0  0.03  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cd2HgBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   5.21
_cell_length_c   6.56
_cell_angle_alpha   70.49
_cell_angle_beta   72.21
_cell_angle_gamma   67.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2HgBr
_chemical_formula_sum   'Cd2 Hg1 Br1'
_cell_volume   116.83
_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  0.04  0.18  1.0
  Cd  Cd1  1  0.0  0.25  0.87  1.0
  Hg  Hg2  1  0.0  0.15  0.03  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Cd Cd Hg Br
Cd Cd Hg Br 0 2 o o o 1 2 o o + 2 3 o o o 