data_Cd2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.99
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   97.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2HgBr
_chemical_formula_sum   'Cd2 Hg1 Br1'
_cell_volume   109.51
_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  0.81  0.99  0.08  1.0
  Cd  Cd2  1  0.86  0.99  0.49  1.0
  Hg  Hg3  1  0.33  0.0  0.79  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cd2HgBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.62
_cell_length_b   3.99
_cell_length_c   7.64
_cell_angle_alpha   90.0
_cell_angle_beta   97.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cd2HgBr
_chemical_formula_sum   'Cd2 Hg1 Br1'
_cell_volume   109.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.81  0.0  0.08  1.0
  Cd  Cd1  1  0.86  0.0  0.49  1.0
  Hg  Hg2  1  0.33  0.0  0.79  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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