data_[Al2V12Si2]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.2864]
_cell_length_b [5.7178]
_cell_length_c [8.8031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [AlV6Si]
_chemical_formula_sum '[Al2 V12 Si2]'
_cell_volume [215.7540]
_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  0.5000  0.0000  0.5943  1.0
  V  V1  4  0.0000  0.2490  0.6442  1.0
  V  V2  4  0.5000  0.2426  0.8567  1.0
  V  V3  2  0.0000  0.0000  0.3826  1.0
  V  V4  2  0.5000  0.0000  0.1169  1.0
  Si  Si5  2  0.0000  0.0000  0.9048  1.0
]