data_[Al6V4]
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 [C2/m]
_cell_length_a [9.2056]
_cell_length_b [3.3977]
_cell_length_c [6.4634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.6794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al3V2]
_chemical_formula_sum '[Al6 V4]'
_cell_volume [146.2075]
_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  4  0.1851  0.0000  0.2790  1.0
  Al  Al1  2  0.0000  0.0000  0.5000  1.0
  V  V2  4  0.1108  0.5000  0.8887  1.0
]