data_Sc2FeGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44
_cell_length_b   8.44
_cell_length_c   8.44
_cell_angle_alpha   21.7
_cell_angle_beta   21.7
_cell_angle_gamma   21.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeGe
_chemical_formula_sum   'Sc2 Fe1 Ge1'
_cell_volume   72.01
_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  0.38  1.0
  Sc  Sc3  1  0.0  0.0  0.33  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.36  1.0

data_Sc2FeGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   3.18
_cell_length_c   8.44
_cell_angle_alpha   90.0
_cell_angle_beta   102.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2FeGe
_chemical_formula_sum   'Sc4 Fe2 Ge2'
_cell_volume   144.01
_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  0.62  1.0
  Sc  Sc1  2  0.0  0.0  0.67  1.0
  Fe  Fe2  2  0.0  0.0  0.0  1.0
  Ge  Ge3  2  0.0  0.0  0.64  1.0

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