data_[Ti4V12C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  V  1.6300  1.3500  0.7775
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6924]
_cell_length_b [3.0527]
_cell_length_c [10.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiV3C]
_chemical_formula_sum '[Ti4 V12 C4]'
_cell_volume [243.7212]
_cell_formula_units_Z [4]
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
[
  Ti  Ti0  4  0.1791  0.2500  0.0227  1.0
  V  V1  4  0.0520  0.2500  0.4195  1.0
  V  V2  4  0.0987  0.7500  0.2291  1.0
  V  V3  4  0.1540  0.7500  0.7819  1.0
  C  C4  4  0.1396  0.2500  0.6307  1.0
]