data_CaCdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   3.88
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   93.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdHg2
_chemical_formula_sum   'Ca1 Cd1 Hg2'
_cell_volume   101.99
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.8  0.0  0.54  1.0
  Hg  Hg2  1  0.46  0.94  0.24  1.0
  Hg  Hg3  1  0.85  0.94  0.83  1.0

data_CaCdHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   3.88
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   93.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCdHg2
_chemical_formula_sum   'Ca1 Cd1 Hg2'
_cell_volume   101.99
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.8  0.0  0.54  1.0
  Hg  Hg2  1  0.46  0.94  0.24  1.0
  Hg  Hg3  1  0.85  0.94  0.83  1.0

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