data_[Al8Cr4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2300]
_cell_length_b [3.9559]
_cell_length_c [8.2800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al2Cr]
_chemical_formula_sum '[Al8 Cr4]'
_cell_volume [171.3060]
_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
[
  Al  Al0  4  0.1207  0.2500  0.7827  1.0
  Al  Al1  4  0.1456  0.2500  0.4413  1.0
  Cr  Cr2  4  0.1434  0.2500  0.1193  1.0
]