data_Nb2HgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.42
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   103.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgSb
_chemical_formula_sum   'Nb2 Hg1 Sb1'
_cell_volume   79.47
_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  Nb1  1  0.57  0.21  0.49  1.0
  Nb  Nb2  1  0.06  0.21  0.4  1.0
  Hg  Hg0  1  0.29  0.0  0.95  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

data_Nb2HgSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.42
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   103.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2HgSb
_chemical_formula_sum   'Nb2 Hg1 Sb1'
_cell_volume   79.47
_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  0.06  0.21  0.4  1.0
  Nb  Nb1  1  0.57  0.21  0.49  1.0
  Hg  Hg2  1  0.29  0.0  0.95  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

Nb Nb Hg Sb
Nb Nb Hg Sb 0 1 o o o 0 1 + o o 2 3 o o + 