data_ScHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42
_cell_length_b   9.42
_cell_length_c   9.42
_cell_angle_alpha   19.89
_cell_angle_beta   19.89
_cell_angle_gamma   19.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHgGe2
_chemical_formula_sum   'Sc1 Hg1 Ge2'
_cell_volume   84.64
_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
  Hg  Hg2  1  0.0  0.0  0.85  1.0
  Ge  Ge0  1  0.0  0.0  0.67  1.0
  Ge  Ge1  1  0.0  0.0  0.02  1.0

data_ScHgGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.25
_cell_length_c   9.42
_cell_angle_alpha   90.0
_cell_angle_beta   101.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScHgGe2
_chemical_formula_sum   'Sc2 Hg2 Ge4'
_cell_volume   169.28
_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
  Hg  Hg1  2  -0.0  0.0  0.15  1.0
  Ge  Ge2  2  -0.0  0.0  0.98  1.0
  Ge  Ge3  2  -0.0  0.0  0.33  1.0

Sc Hg Ge Ge