data_Sc2HgGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   4.84
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgGe
_chemical_formula_sum   'Sc2 Hg1 Ge1'
_cell_volume   81.84
_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  Sc2  1  0.0  0.0  0.63  1.0
  Sc  Sc3  1  0.0  0.42  1.0  1.0
  Hg  Hg1  1  0.75  0.42  0.58  1.0
  Ge  Ge0  1  0.75  0.0  0.04  1.0

data_Sc2HgGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.83
_cell_length_c   4.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2HgGe
_chemical_formula_sum   'Sc2 Hg1 Ge1'
_cell_volume   81.84
_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  0.37  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.58  1.0
  Hg  Hg2  1  0.25  0.42  0.58  1.0
  Ge  Ge3  1  0.25  0.96  0.0  1.0

Sc Sc Hg Ge
Sc Sc Hg Ge 0 2 - o o 0 3 - o + 1 3 - o + 1 2 - o o 