data_[Sc4Fe4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7937]
_cell_length_b [3.7742]
_cell_length_c [4.9659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScFeGe2]
_chemical_formula_sum '[Sc4 Fe4 Ge8]'
_cell_volume [270.3050]
_cell_formula_units_Z [4]
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  4  0.1269  0.0000  0.5858  1
  Fe  Fe1  4  0.1397  0.5000  0.0814  1
  Ge  Ge2  4  0.0018  0.5000  0.2535  1
  Ge  Ge3  4  0.2349  0.0000  0.1812  1
]