data_ScSiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   5.44
_cell_angle_alpha   137.93
_cell_angle_beta   137.93
_cell_angle_gamma   61.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSiGe2
_chemical_formula_sum   'Sc1 Si1 Ge2'
_cell_volume   71.42
_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  0.69  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.95  0.0  0.34  1.0
  Ge  Ge1  1  0.0  0.95  0.34  1.0

data_ScSiGe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.44
_cell_angle_alpha   90.0
_cell_angle_beta   120.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScSiGe2
_chemical_formula_sum   'Sc2 Si2 Ge4'
_cell_volume   142.84
_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  0.69  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Ge  Ge2  4  0.02  0.02  0.39  1.0

Sc Si Ge Ge