data_[K4Ta4C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ta  1.5000  1.4500  0.8200
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4570]
_cell_length_b [3.4570]
_cell_length_c [25.3819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [K2Ta2C]
_chemical_formula_sum '[K4 Ta4 C2]'
_cell_volume [262.6931]
_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
[
  K  K0  4  0.3333  0.6667  0.6255  1
  Ta  Ta1  2  0.0000  0.0000  0.0000  1
  Ta  Ta2  2  0.3333  0.6667  0.2500  1
  C  C3  2  0.0000  0.0000  0.2500  1
]