data_NiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.3
_cell_length_b   7.3
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   154.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHg2
_chemical_formula_sum   'Ni2 Hg4'
_cell_volume   110.27
_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  Ni4  1  0.59  0.47  0.65  1.0
  Ni  Ni5  1  0.59  0.53  0.22  1.0
  Hg  Hg0  1  0.59  0.65  0.65  1.0
  Hg  Hg1  1  0.59  0.33  0.65  1.0
  Hg  Hg2  1  0.59  0.67  0.22  1.0
  Hg  Hg3  1  0.59  0.35  0.22  1.0

data_NiHg2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.18
_cell_length_b   4.87
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   102.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NiHg2
_chemical_formula_sum   'Ni2 Hg4'
_cell_volume   110.27
_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
  Ni  Ni0  2  0.47  0.28  0.47  1.0
  Hg  Hg1  2  0.33  0.28  0.33  1.0
  Hg  Hg2  2  0.35  0.72  0.35  1.0

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