data_ScNb2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.26
_cell_length_b   10.26
_cell_length_c   10.26
_cell_angle_alpha   17.04
_cell_angle_beta   17.04
_cell_angle_gamma   17.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNb2Hg
_chemical_formula_sum   'Sc1 Nb2 Hg1'
_cell_volume   80.96
_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  0.0  0.0  0.57  1.0
  Nb  Nb2  1  0.0  0.0  0.76  1.0
  Hg  Hg0  1  0.0  0.0  0.17  1.0

data_ScNb2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.04
_cell_length_c   10.26
_cell_angle_alpha   90.0
_cell_angle_beta   99.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScNb2Hg
_chemical_formula_sum   'Sc2 Nb4 Hg2'
_cell_volume   161.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.24  1.0
  Nb  Nb2  2  0.0  0.0  0.43  1.0
  Hg  Hg3  2  0.0  0.0  0.83  1.0

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