data_Cd2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   132.43
_cell_angle_beta   132.43
_cell_angle_gamma   69.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiHg
_chemical_formula_sum   'Cd2 Ni1 Hg1'
_cell_volume   74.59
_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  0.09  0.0  0.13  1.0
  Cd  Cd1  1  0.0  0.0  0.26  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.09  0.13  1.0

data_Cd2NiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   5.19
_cell_angle_alpha   113.78
_cell_angle_beta   113.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiHg
_chemical_formula_sum   'Cd2 Ni1 Hg1'
_cell_volume   74.59
_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  0.13  0.04  0.04  1.0
  Cd  Cd1  1  0.26  0.26  0.26  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.04  0.13  0.04  1.0

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