data_ScNb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   5.09
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   98.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Hg
_chemical_formula_sum   'Sc1 Nb2 Hg1'
_cell_volume   79.4
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.22  0.54  0.04  1.0
  Nb  Nb2  1  0.91  0.54  0.25  1.0
  Hg  Hg0  1  0.06  0.0  0.65  1.0

data_ScNb2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.09
_cell_length_c   5.36
_cell_angle_alpha   90.0
_cell_angle_beta   98.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Hg
_chemical_formula_sum   'Sc1 Nb2 Hg1'
_cell_volume   79.4
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.22  0.54  0.04  1.0
  Nb  Nb2  1  0.91  0.54  0.25  1.0
  Hg  Hg3  1  0.06  0.0  0.65  1.0

Sc Nb Nb Hg
Sc Nb Nb Hg 0 3 o o - 1 2 - o o 