data_CdGaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   3.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaHg2
_chemical_formula_sum   'Cd1 Ga1 Hg2'
_cell_volume   94.42
_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  0.23  0.0  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.61  0.23  0.64  1.0
  Hg  Hg3  1  0.61  0.77  0.64  1.0

data_CdGaHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   108.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdGaHg2
_chemical_formula_sum   'Cd1 Ga1 Hg2'
_cell_volume   94.42
_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  0.23  0.0  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.64  0.61  0.23  1.0
  Hg  Hg3  1  0.64  0.61  0.77  1.0

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