data_CdReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.49
_cell_angle_alpha   100.09
_cell_angle_beta   100.09
_cell_angle_gamma   32.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdReHg2
_chemical_formula_sum   'Cd1 Re1 Hg2'
_cell_volume   78.65
_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  0.0  1.0
  Re  Re3  1  0.5  0.0  0.7  1.0
  Hg  Hg1  1  0.69  0.0  0.97  1.0
  Hg  Hg2  1  0.32  0.0  0.42  1.0

data_CdReHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.21
_cell_length_c   5.49
_cell_angle_alpha   100.09
_cell_angle_beta   90.0
_cell_angle_gamma   106.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdReHg2
_chemical_formula_sum   'Cd1 Re1 Hg2'
_cell_volume   78.65
_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  0.0  1.0
  Re  Re1  1  0.0  0.5  0.3  1.0
  Hg  Hg2  1  0.0  0.31  0.03  1.0
  Hg  Hg3  1  0.0  0.68  0.58  1.0

Cd Re Hg Hg