data_CdCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   131.75
_cell_angle_beta   131.75
_cell_angle_gamma   70.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuHg2
_chemical_formula_sum   'Cd1 Cu1 Hg2'
_cell_volume   81.3
_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  0.17  0.16  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.17  0.0  0.16  1.0
  Hg  Hg3  1  0.0  0.0  0.33  1.0

data_CdCuHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.3
_cell_angle_alpha   114.13
_cell_angle_beta   114.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdCuHg2
_chemical_formula_sum   'Cd1 Cu1 Hg2'
_cell_volume   81.3
_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  1.0  0.16  1.0  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.16  1.0  1.0  1.0
  Hg  Hg3  1  0.33  0.33  0.33  1.0

Cd Cu Hg Hg
Cd Cu Hg Hg 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 