data_Nb2HgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   143.7
_cell_angle_beta   129.84
_cell_angle_gamma   63.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgBi
_chemical_formula_sum   'Nb2 Hg1 Bi1'
_cell_volume   84.89
_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  0.79  0.0  0.19  1.0
  Nb  Nb3  1  0.0  0.0  0.26  1.0
  Hg  Hg1  1  0.0  0.0  0.39  1.0
  Bi  Bi0  1  0.79  0.0  0.8  1.0

data_Nb2HgBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   4.86
_cell_length_c   5.74
_cell_angle_alpha   115.08
_cell_angle_beta   108.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgBi
_chemical_formula_sum   'Nb2 Hg1 Bi1'
_cell_volume   84.89
_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  0.59  0.81  0.59  1.0
  Nb  Nb1  1  0.74  0.74  0.74  1.0
  Hg  Hg2  1  0.61  0.61  0.61  1.0
  Bi  Bi3  1  0.99  0.2  0.99  1.0

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