data_[Li2Al1Cr1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.5851]
_cell_length_b [2.5851]
_cell_length_c [8.8359]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Li2AlCr]
_chemical_formula_sum '[Li2 Al1 Cr1]'
_cell_volume [59.0488]
_cell_formula_units_Z [1]
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
[
  Li  Li0  1  0.0000  0.0000  0.9797  1
  Li  Li1  1  0.5000  0.5000  0.2685  1
  Al  Al2  1  0.0000  0.0000  0.5183  1
  Cr  Cr3  1  0.5000  0.5000  0.7335  1
]