data_CdHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdHg2Mo
_chemical_formula_sum   'Cd1 Hg2 Mo1'
_cell_volume   80.15
_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  0.0  0.58  1.0
  Hg  Hg1  1  0.48  0.48  0.02  1.0
  Hg  Hg2  1  0.48  0.48  0.14  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_CdHg2Mo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdHg2Mo
_chemical_formula_sum   'Cd2 Hg4 Mo2'
_cell_volume   160.3
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.58  1.0
  Hg  Hg1  2  0.48  0.0  0.02  1.0
  Hg  Hg2  2  0.48  0.0  0.14  1.0
  Mo  Mo3  2  0.0  0.0  0.0  1.0

Cd Hg Hg Mo
Cd Hg Hg Mo 0 0 + o o 0 0 o + o 1 2 o o o 1 3 + + o 1 3 + o o 1 3 o + o 1 3 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 