data_[Al2V6Cr1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2561]
_cell_length_b [4.2561]
_cell_length_c [7.8034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Al2V6Cr]
_chemical_formula_sum '[Al2 V6 Cr1]'
_cell_volume [122.4163]
_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
[
  Al  Al0  2  0.3333  0.6667  0.9384  1
  V  V1  2  0.0000  0.0000  0.1913  1
  V  V2  2  0.3333  0.6667  0.2787  1
  V  V3  2  0.3333  0.6667  0.6030  1
  Cr  Cr4  1  0.0000  0.0000  0.5000  1
]