data_[Sc4Mn8Al40]
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 [Cmcm]
_cell_length_a [8.9433]
_cell_length_b [10.1548]
_cell_length_c [8.9310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc(MnAl5)2]
_chemical_formula_sum '[Sc4 Mn8 Al40]'
_cell_volume [811.0878]
_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  4  0.0000  0.1330  0.2500  1
  Mn  Mn1  8  0.2500  0.2500  0.0000  1
  Al  Al2  8  0.0000  0.1485  0.5947  1
  Al  Al3  8  0.0000  0.3713  0.0401  1
  Al  Al4  8  0.1562  0.3696  0.7500  1
  Al  Al5  8  0.2222  0.3598  0.2500  1
  Al  Al6  8  0.2292  0.0000  0.0000  1
]