data_[Ta6Ti18C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ti  1.5400  1.4000  0.8517
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.2113]
_cell_length_b [6.2113]
_cell_length_c [14.5182]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TaTi3C2]
_chemical_formula_sum '[Ta6 Ti18 C12]'
_cell_volume [485.0721]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.2538  1
  Ti  Ti1  18  0.0037  0.5019  0.7464  1
  C  C2  9  0.0000  0.5000  0.0000  1
  C  C3  3  0.0000  0.0000  0.0000  1
]