data_[Sc2Fe4Ge4]
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 [Amm2]
_cell_length_a [4.0175]
_cell_length_b [4.0603]
_cell_length_c [10.2139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Sc(FeGe)2]
_chemical_formula_sum '[Sc2 Fe4 Ge4]'
_cell_volume [166.6080]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9511  1
  Fe  Fe1  2  0.0000  0.0000  0.2574  1
  Fe  Fe2  2  0.5000  0.0000  0.7677  1
  Ge  Ge3  2  0.0000  0.0000  0.6423  1
  Ge  Ge4  2  0.5000  0.0000  0.3826  1
]