data_[La8Sc4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4710]
_cell_length_b [16.5156]
_cell_length_c [7.8982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [La2ScGe2]
_chemical_formula_sum '[La8 Sc4 Ge8]'
_cell_volume [583.2078]
_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
[
  La  La0  4  0.0000  0.0414  0.7697  1
  La  La1  4  0.0000  0.2067  0.1148  1
  Sc  Sc2  4  0.0000  0.4060  0.9130  1
  Ge  Ge3  4  0.0000  0.1738  0.5001  1
  Ge  Ge4  4  0.0000  0.4387  0.5680  1
]