data_Cd2SiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.33
_cell_angle_alpha   103.51
_cell_angle_beta   103.51
_cell_angle_gamma   30.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SiHg
_chemical_formula_sum   'Cd2 Si1 Hg1'
_cell_volume   86.46
_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  0.83  0.0  0.24  1.0
  Cd  Cd1  1  0.94  0.0  0.93  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.88  0.0  0.59  1.0

data_Cd2SiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   5.33
_cell_length_c   5.73
_cell_angle_alpha   103.51
_cell_angle_beta   105.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2SiHg
_chemical_formula_sum   'Cd2 Si1 Hg1'
_cell_volume   86.46
_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  0.24  0.83  1.0
  Cd  Cd1  1  0.0  0.93  0.94  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.59  0.88  1.0

Cd Cd Si Hg
Cd Cd Si Hg 0 2 + o o 0 1 o o - 0 3 o o o 1 2 + o + 1 3 o o o 