data_CdNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   4.54
_cell_angle_alpha   109.02
_cell_angle_beta   109.02
_cell_angle_gamma   28.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiHg2
_chemical_formula_sum   'Cd1 Ni1 Hg2'
_cell_volume   81.37
_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  0.37  0.0  0.14  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.58  0.0  0.5  1.0
  Hg  Hg2  1  0.15  0.0  0.78  1.0

data_CdNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.54
_cell_length_c   6.32
_cell_angle_alpha   109.02
_cell_angle_beta   104.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiHg2
_chemical_formula_sum   'Cd1 Ni1 Hg2'
_cell_volume   81.37
_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  0.14  0.37  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.5  0.58  1.0
  Hg  Hg3  1  0.0  0.78  0.15  1.0

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