data_Cd2InHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   132.89
_cell_angle_beta   132.89
_cell_angle_gamma   68.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2InHg
_chemical_formula_sum   'Cd2 In1 Hg1'
_cell_volume   97.64
_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  0.28  0.35  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.7  1.0
  Hg  Hg2  1  0.28  0.0  0.35  1.0

data_Cd2InHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   5.7
_cell_angle_alpha   113.55
_cell_angle_beta   113.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2InHg
_chemical_formula_sum   'Cd2 In1 Hg1'
_cell_volume   97.64
_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
  Cd  Cd1  1  0.07  0.35  0.07  1.0
  In  In2  1  0.7  0.7  0.7  1.0
  Hg  Hg3  1  0.35  0.07  0.07  1.0

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