data_[Ta16V8Fe12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.0686]
_cell_length_b [5.2274]
_cell_length_c [13.8868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ta4V2(FeC)3]
_chemical_formula_sum '[Ta16 V8 Fe12 C12]'
_cell_volume [642.0794]
_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  8  0.1144  0.0833  0.0921  1
  Ta  Ta1  8  0.2187  0.0842  0.4078  1
  V  V2  8  0.0536  0.4163  0.9124  1
  Fe  Fe3  8  0.2417  0.3427  0.2496  1
  Fe  Fe4  4  0.0000  0.0712  0.2500  1
  C  C5  8  0.0800  0.2601  0.5000  1
  C  C6  4  0.2500  0.2500  0.0000  1
]