data_[Al3V6C3]
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 [R3m]
_cell_length_a [2.9082]
_cell_length_b [2.9082]
_cell_length_c [19.7565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AlV2C]
_chemical_formula_sum '[Al3 V6 C3]'
_cell_volume [144.7081]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5005  1.0
  V  V1  3  0.0000  0.0000  0.7232  1.0
  V  V2  3  0.0000  0.0000  0.9433  1.0
  C  C3  3  0.0000  0.0000  0.3330  1.0
]