data_[Sc4Ni2Ge2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4303]
_cell_length_b [4.0198]
_cell_length_c [7.0637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc2NiGe]
_chemical_formula_sum '[Sc4 Ni2 Ge2]'
_cell_volume [144.6025]
_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  0.2071  0.2500  0.4420  1
  Sc  Sc1  2  0.2244  0.2500  0.9114  1
  Ni  Ni2  2  0.3633  0.7500  0.7112  1
  Ge  Ge3  2  0.3307  0.7500  0.2105  1
]