data_Zr5Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Hg
_chemical_formula_sum   'Zr5 Hg1'
_cell_volume   136.47
_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  Zr1  1  0.89  0.54  0.61  1.0
  Zr  Zr2  1  0.14  0.22  0.61  1.0
  Zr  Zr3  1  0.71  0.0  0.61  1.0
  Zr  Zr4  1  0.75  0.59  0.0  1.0
  Zr  Zr5  1  0.0  0.17  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_Zr5Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5Hg
_chemical_formula_sum   'Zr5 Hg1'
_cell_volume   136.47
_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  0.17  1.0
  Zr  Zr1  1  -0.0  0.75  0.59  1.0
  Zr  Zr2  1  0.61  0.14  0.22  1.0
  Zr  Zr3  1  0.61  0.71  0.0  1.0
  Zr  Zr4  1  0.61  0.89  0.54  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0

Zr Zr Zr Zr Zr Hg
Zr Zr Zr Zr Zr Hg 0 3 o o + 0 1 + o o 0 2 o o o 1 5 o o + 1 4 o o + 1 2 - o o 2 5 + o + 2 4 + o + 3 5 + + o 4 5 o o o 