data_[Ta4Fe8C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4131]
_cell_length_b [7.0199]
_cell_length_c [4.5408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TaFe2C]
_chemical_formula_sum '[Ta4 Fe8 C4]'
_cell_volume [172.5503]
_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  4  0.0291  0.2500  0.8677  1
  Fe  Fe1  8  0.1738  0.0670  0.3493  1
  C  C2  4  0.1093  0.7500  0.6123  1
]