data_[Al2Cr4Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.3806]
_cell_length_b [7.2066]
_cell_length_c [2.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [AlCr2Cl]
_chemical_formula_sum '[Al2 Cr4 Cl2]'
_cell_volume [137.9152]
_cell_formula_units_Z [2]
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  0.0000  0.5000  0.5000  1
  Cr  Cr1  4  0.2500  0.2500  0.0000  1
  Cl  Cl2  2  0.0000  0.0000  0.5000  1
]