data_[Nb16Ir4C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ir  2.2000  1.3500  0.7650
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.8335]
_cell_length_b [5.3233]
_cell_length_c [5.7791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb4IrC]
_chemical_formula_sum '[Nb16 Ir4 C4]'
_cell_volume [377.9977]
_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
[
  Nb  Nb0  8  0.0929  0.4038  0.9653  1
  Nb  Nb1  8  0.1892  0.0975  0.6381  1
  Ir  Ir2  4  0.0000  0.0925  0.2500  1
  C  C3  4  0.2500  0.2500  0.0000  1
]