data_Cd2HgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   131.3
_cell_angle_beta   131.3
_cell_angle_gamma   71.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2HgBi
_chemical_formula_sum   'Cd2 Hg1 Bi1'
_cell_volume   102.46
_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  0.35  0.32  1.0
  Cd  Cd2  1  0.35  0.0  0.32  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.63  1.0

data_Cd2HgBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   125.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cd2HgBi
_chemical_formula_sum   'Cd4 Hg2 Bi2'
_cell_volume   204.91
_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  4  0.32  0.32  0.96  1.0
  Hg  Hg1  2  0.0  0.0  0.0  1.0
  Bi  Bi2  2  0.0  0.0  0.63  1.0

Cd Cd Hg Bi
Cd Cd Hg Bi 0 2 o o o 1 2 o o o 2 3 o o - 