data_[Sc8Ge16Mo12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7328]
_cell_length_b [12.9200]
_cell_length_c [6.9266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc2Ge4Mo3]
_chemical_formula_sum '[Sc8 Ge16 Mo12]'
_cell_volume [602.5335]
_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  8  0.0129  0.5904  0.1727  1
  Ge  Ge1  8  0.1773  0.5454  0.5405  1
  Ge  Ge2  4  0.0329  0.7500  0.8784  1
  Ge  Ge3  4  0.1886  0.2500  0.6525  1
  Mo  Mo4  8  0.1667  0.1254  0.3414  1
  Mo  Mo5  4  0.1669  0.7500  0.5019  1
]