data_Zr3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   6.12
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Hg
_chemical_formula_sum   'Zr6 Hg2'
_cell_volume   178.06
_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  Zr2  1  0.0  0.0  0.59  1.0
  Zr  Zr3  1  0.61  0.06  0.98  1.0
  Zr  Zr4  1  0.61  0.53  0.76  1.0
  Zr  Zr5  1  0.61  0.59  0.76  1.0
  Zr  Zr6  1  0.0  0.59  0.81  1.0
  Zr  Zr7  1  0.0  0.53  0.81  1.0
  Hg  Hg0  1  0.61  0.0  0.91  1.0
  Hg  Hg1  1  0.0  0.06  0.66  1.0

data_Zr3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.22
_cell_length_b   5.57
_cell_length_c   6.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Hg
_chemical_formula_sum   'Zr6 Hg2'
_cell_volume   178.06
_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  Zr0  1  0.0  0.19  0.41  1.0
  Zr  Zr1  1  0.0  0.19  0.47  1.0
  Zr  Zr2  1  0.0  0.41  0.0  1.0
  Zr  Zr3  1  0.39  0.02  0.94  1.0
  Zr  Zr4  1  0.39  0.24  0.41  1.0
  Zr  Zr5  1  0.39  0.24  0.47  1.0
  Hg  Hg6  1  0.0  0.34  0.94  1.0
  Hg  Hg7  1  0.39  0.09  0.0  1.0

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