data_ZrCdHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   151.1
_cell_angle_beta   125.17
_cell_angle_gamma   63.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdHg2
_chemical_formula_sum   'Zr1 Cd1 Hg2'
_cell_volume   91.89
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.0  0.0  0.25  1.0
  Hg  Hg1  1  0.0  0.84  0.65  1.0
  Hg  Hg2  1  0.54  0.0  0.61  1.0

data_ZrCdHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.68
_cell_length_c   6.17
_cell_angle_alpha   117.42
_cell_angle_beta   104.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCdHg2
_chemical_formula_sum   'Zr1 Cd1 Hg2'
_cell_volume   91.89
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.75  0.75  0.75  1.0
  Hg  Hg2  1  0.35  0.19  0.19  1.0
  Hg  Hg3  1  0.93  0.39  0.93  1.0

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