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 [C2/m]
_cell_length_a [9.2773]
_cell_length_b [3.0379]
_cell_length_c [5.8936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlCr]
_chemical_formula_sum '[Al6 Cr6]'
_cell_volume [157.6748]
_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  4  0.1716  0.5000  0.8098  1.0
  Al  Al1  2  0.0000  0.0000  0.0000  1.0
  Cr  Cr2  4  0.1611  0.5000  0.3493  1.0
  Cr  Cr3  2  0.0000  0.0000  0.5000  1.0
]