data_[Al2V12C2]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4474]
_cell_length_b [7.4911]
_cell_length_c [4.5037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlV6C]
_chemical_formula_sum '[Al2 V12 C2]'
_cell_volume [207.0408]
_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  0.0000  0.5000  0.0000  1
  V  V1  8  0.1175  0.1865  0.7692  1
  V  V2  4  0.2280  0.5000  0.6168  1
  C  C3  2  0.0000  0.0000  0.0000  1
]