data_[Ta6Al2C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1021]
_cell_length_b [3.1021]
_cell_length_c [19.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ta3AlC2]
_chemical_formula_sum '[Ta6 Al2 C4]'
_cell_volume [160.3619]
_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
[
  Ta  Ta0  4  0.3333  0.6667  0.6341  1
  Ta  Ta1  2  0.0000  0.0000  0.0000  1
  Al  Al2  2  0.0000  0.0000  0.2500  1
  C  C3  4  0.3333  0.6667  0.0685  1
]