data_Ni2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Hg
_chemical_formula_sum   'Ni4 Hg2'
_cell_volume   86.39
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.28  0.24  0.14  1.0
  Ni  Ni4  1  0.7  0.94  0.14  1.0
  Ni  Ni5  1  0.43  0.0  0.14  1.0
  Hg  Hg0  1  0.42  0.39  0.0  1.0
  Hg  Hg1  1  0.0  0.79  0.0  1.0

data_Ni2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2Hg
_chemical_formula_sum   'Ni4 Hg2'
_cell_volume   86.39
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.14  0.28  0.24  1.0
  Ni  Ni2  1  0.14  0.43  0.0  1.0
  Ni  Ni3  1  0.14  0.7  0.94  1.0
  Hg  Hg4  1  0.0  0.0  0.79  1.0
  Hg  Hg5  1  0.0  0.42  0.39  1.0

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