data_CdFeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   135.24
_cell_angle_beta   135.24
_cell_angle_gamma   65.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFeHg2
_chemical_formula_sum   'Cd1 Fe1 Hg2'
_cell_volume   79.26
_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  0.08  0.3  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.08  0.0  0.3  1.0
  Hg  Hg3  1  0.0  0.0  0.6  1.0

data_CdFeHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.45
_cell_angle_alpha   112.38
_cell_angle_beta   112.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFeHg2
_chemical_formula_sum   'Cd1 Fe1 Hg2'
_cell_volume   79.26
_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  0.22  0.3  0.22  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.3  0.22  0.22  1.0
  Hg  Hg3  1  0.6  0.6  0.6  1.0

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