data_[Al6Cr6]
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 [Cm]
_cell_length_a [9.2070]
_cell_length_b [3.0248]
_cell_length_c [6.1003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [AlCr]
_chemical_formula_sum '[Al6 Cr6]'
_cell_volume [160.1896]
_cell_formula_units_Z [6]
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  2  0.0331  0.0000  0.0586  1.0
  Al  Al1  2  0.3503  0.0000  0.2308  1.0
  Al  Al2  2  0.3607  0.0000  0.7074  1.0
  Cr  Cr3  2  0.0515  0.0000  0.5667  1.0
  Cr  Cr4  2  0.1817  0.5000  0.3979  1.0
  Cr  Cr5  2  0.1894  0.5000  0.8720  1.0
]