data_[Ta12C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1405]
_cell_length_b [3.1405]
_cell_length_c [30.2897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ta3C2]
_chemical_formula_sum '[Ta12 C8]'
_cell_volume [258.7140]
_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
[
  Ta  Ta0  2  0.0000  0.0000  0.1232  1.0
  Ta  Ta1  2  0.0000  0.0000  0.2880  1.0
  Ta  Ta2  2  0.3333  0.6667  0.4589  1.0
  Ta  Ta3  2  0.3333  0.6667  0.6237  1.0
  Ta  Ta4  2  0.3333  0.6667  0.0416  1.0
  Ta  Ta5  2  0.3333  0.6667  0.2054  1.0
  C  C6  2  0.0000  0.0000  0.4191  1.0
  C  C7  2  0.3333  0.6667  0.7547  1.0
  C  C8  2  0.3333  0.6667  0.3322  1.0
  C  C9  2  0.3333  0.6667  0.9168  1.0
]