data_Sc2FeGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   125.39
_cell_angle_beta   120.75
_cell_angle_gamma   84.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeGe
_chemical_formula_sum   'Sc2 Fe1 Ge1'
_cell_volume   67.93
_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  0.31  0.78  1.0
  Sc  Sc3  1  0.14  0.0  0.67  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.0  0.44  1.0

data_Sc2FeGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.61
_cell_length_c   4.66
_cell_angle_alpha   119.62
_cell_angle_beta   117.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeGe
_chemical_formula_sum   'Sc2 Fe1 Ge1'
_cell_volume   67.93
_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  0.22  0.53  0.53  1.0
  Sc  Sc1  1  0.47  0.33  0.47  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.56  0.56  0.56  1.0

Sc Sc Fe Ge