data_[Sc8Al8Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.8734]
_cell_length_b [5.3527]
_cell_length_c [9.1787]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ScAlMo]
_chemical_formula_sum '[Sc8 Al8 Mo8]'
_cell_volume [435.9571]
_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  4  0.1833  0.0000  0.3291  1.0
  Sc  Sc1  4  0.3151  0.0000  0.6675  1.0
  Al  Al2  4  0.2499  0.0000  0.0074  1.0
  Al  Al3  4  0.5000  0.2455  0.4134  1.0
  Mo  Mo4  4  0.0000  0.2395  0.5834  1.0
  Mo  Mo5  2  0.0000  0.0000  0.8302  1.0
  Mo  Mo6  2  0.5000  0.0000  0.1682  1.0
]