data_NbSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17
_cell_length_b   7.17
_cell_length_c   7.17
_cell_angle_alpha   152.41
_cell_angle_beta   149.82
_cell_angle_gamma   41.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiHg2
_chemical_formula_sum   'Nb1 Si1 Hg2'
_cell_volume   85.52
_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
  Nb  Nb2  1  0.0  0.0  0.71  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.71  0.0  0.22  1.0
  Hg  Hg1  1  0.0  0.87  0.49  1.0

data_NbSiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.73
_cell_length_c   7.17
_cell_angle_alpha   105.09
_cell_angle_beta   103.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiHg2
_chemical_formula_sum   'Nb1 Si1 Hg2'
_cell_volume   85.52
_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
  Nb  Nb0  1  0.29  0.29  0.29  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.49  0.78  0.49  1.0
  Hg  Hg3  1  0.51  0.38  0.38  1.0

Nb Si Hg Hg
Nb Si Hg Hg 0 3 o - o 0 1 o o + 2 3 + - o 