data_ZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   4.52
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2
_chemical_formula_sum   'Zr4 Hg8'
_cell_volume   262.11
_cell_formula_units_Z   4
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  Zr8  1  0.91  0.13  0.36  1.0
  Zr  Zr9  1  0.26  0.39  0.79  1.0
  Zr  Zr10  1  0.09  0.13  0.34  1.0
  Zr  Zr11  1  0.44  0.39  0.77  1.0
  Hg  Hg0  1  0.54  0.13  0.26  1.0
  Hg  Hg1  1  0.92  0.13  0.3  1.0
  Hg  Hg2  1  0.26  0.39  0.74  1.0
  Hg  Hg3  1  0.64  0.39  0.83  1.0
  Hg  Hg4  1  0.71  0.13  0.3  1.0
  Hg  Hg5  1  0.09  0.13  0.39  1.0
  Hg  Hg6  1  0.44  0.39  0.83  1.0
  Hg  Hg7  1  0.81  0.39  0.87  1.0

data_ZrHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.52
_cell_length_b   6.35
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrHg2
_chemical_formula_sum   'Zr4 Hg8'
_cell_volume   262.11
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.37  0.24  0.79  1.0
  Zr  Zr1  2  0.37  0.41  0.77  1.0
  Hg  Hg2  2  0.37  0.04  0.74  1.0
  Hg  Hg3  2  0.37  0.24  0.74  1.0
  Hg  Hg4  2  0.37  0.42  0.83  1.0
  Hg  Hg5  2  0.37  0.86  0.7  1.0

Zr Zr Zr Zr Hg Hg Hg Hg Hg Hg Hg Hg
Zr Zr Zr Zr Hg Hg Hg Hg Hg Hg Hg Hg 0 5 o o o 0 8 o o o 1 6 o o o 2 9 o o o 3 10 o o o 3 7 o o o 4 8 o o o 5 8 o o o 7 10 o o o 7 11 o o o 