data_NiHgOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   130.71
_cell_angle_beta   130.71
_cell_angle_gamma   72.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgOs2
_chemical_formula_sum   'Ni1 Hg1 Os2'
_cell_volume   59.54
_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  0.0  1.0
  Hg  Hg0  1  0.0  0.97  0.91  1.0
  Os  Os2  1  0.97  0.0  0.91  1.0
  Os  Os3  1  0.0  0.0  0.82  1.0

data_NiHgOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   4.73
_cell_angle_alpha   114.64
_cell_angle_beta   114.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiHgOs2
_chemical_formula_sum   'Ni1 Hg1 Os2'
_cell_volume   59.54
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.06  0.97  0.06  1.0
  Os  Os2  1  0.09  0.0  0.06  1.0
  Os  Os3  1  0.18  0.0  0.18  1.0

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