data_[Al2V6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1121]
_cell_length_b [4.1820]
_cell_length_c [5.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AlV3]
_chemical_formula_sum '[Al2 V6]'
_cell_volume [111.2725]
_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  0.1376  0.7500  0.4306  1.0
  V  V1  2  0.1359  0.7500  0.9350  1.0
  V  V2  2  0.3801  0.2500  0.2816  1.0
  V  V3  2  0.3804  0.2500  0.8027  1.0
]