data_[Sc40Mn24Al96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [15.7852]
_cell_length_b [15.7852]
_cell_length_c [15.7852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Sc5(MnAl4)3]
_chemical_formula_sum '[Sc40 Mn24 Al96]'
_cell_volume [3933.2282]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Sc  Sc1  16  0.0000  0.0000  0.0000  1
  Mn  Mn2  24  0.0000  0.2500  0.1250  1
  Al  Al3  96  0.0057  0.0806  0.1515  1
]