data_SiNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   152.6
_cell_angle_beta   133.4
_cell_angle_gamma   54.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNiHg2
_chemical_formula_sum   'Si1 Ni1 Hg2'
_cell_volume   72.52
_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
  Si  Si3  1  0.0  0.0  0.26  1.0
  Ni  Ni2  1  0.43  0.0  0.11  1.0
  Hg  Hg0  1  0.43  0.0  0.1  1.0
  Hg  Hg1  1  0.0  0.0  0.55  1.0

data_SiNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.76
_cell_length_c   6.02
_cell_angle_alpha   113.3
_cell_angle_beta   103.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNiHg2
_chemical_formula_sum   'Si1 Ni1 Hg2'
_cell_volume   72.52
_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
  Si  Si0  1  0.74  0.74  0.74  1.0
  Ni  Ni1  1  0.31  0.89  0.31  1.0
  Hg  Hg2  1  0.32  0.9  0.32  1.0
  Hg  Hg3  1  0.45  0.45  0.45  1.0

Si Ni Hg Hg
Si Ni Hg Hg 0 3 o o o 1 2 o o o 