data_[Ta2Al2V12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.2539]
_cell_length_b [6.1654]
_cell_length_c [8.7409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TaAlV6]
_chemical_formula_sum '[Ta2 Al2 V12]'
_cell_volume [229.2455]
_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
[
  Ta  Ta0  2  0.5000  0.0000  0.6365  1.0
  Al  Al1  2  0.0000  0.0000  0.8755  1.0
  V  V2  4  0.0000  0.2408  0.1270  1.0
  V  V3  4  0.5000  0.2195  0.3732  1.0
  V  V4  2  0.0000  0.0000  0.3738  1.0
  V  V5  2  0.5000  0.0000  0.1141  1.0
]