data_Ni3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   147.2
_cell_angle_beta   62.99
_cell_angle_gamma   127.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Hg
_chemical_formula_sum   'Ni3 Hg1'
_cell_volume   53.84
_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
  Ni  Ni1  1  0.0  0.0  0.35  1.0
  Ni  Ni2  1  0.0  0.26  0.58  1.0
  Ni  Ni3  1  0.0  0.32  0.58  1.0
  Hg  Hg0  1  0.42  0.0  0.16  1.0

data_Ni3Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.42
_cell_length_c   5.03
_cell_angle_alpha   116.07
_cell_angle_beta   106.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni3Hg
_chemical_formula_sum   'Ni3 Hg1'
_cell_volume   53.84
_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
  Ni  Ni0  1  -0.0  0.65  0.65  1.0
  Ni  Ni1  1  0.26  0.67  0.67  1.0
  Ni  Ni2  1  0.32  0.74  0.74  1.0
  Hg  Hg3  1  0.58  0.84  0.42  1.0

Ni Ni Ni Hg
Ni Ni Ni Hg 0 1 o o o 0 3 o o o 1 2 o o o 1 3 o + + 1 3 o o o 2 3 o + + 2 3 o o o 