data_ZrHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg3
_chemical_formula_sum   'Zr2 Hg6'
_cell_volume   175.14
_cell_formula_units_Z   2
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  Zr6  1  0.0  0.72  0.22  1.0
  Zr  Zr7  1  0.22  0.86  0.65  1.0
  Hg  Hg0  1  0.22  0.7  0.22  1.0
  Hg  Hg1  1  0.0  0.88  0.65  1.0
  Hg  Hg2  1  0.63  0.94  0.22  1.0
  Hg  Hg3  1  0.59  0.64  0.65  1.0
  Hg  Hg4  1  0.41  0.64  0.65  1.0
  Hg  Hg5  1  0.81  0.94  0.22  1.0

data_ZrHg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.87
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrHg3
_chemical_formula_sum   'Zr2 Hg6'
_cell_volume   175.14
_cell_formula_units_Z   2
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  0.22  0.11  0.57  1.0
  Hg  Hg1  2  0.22  0.3  0.35  1.0
  Hg  Hg2  2  0.22  0.48  0.35  1.0
  Hg  Hg3  2  0.22  0.89  0.59  1.0

Zr Zr Hg Hg Hg Hg Hg Hg
Zr Zr Hg Hg Hg Hg Hg Hg 0 2 o o o 1 3 o o o 4 7 o o o 5 6 o o o 