data_[Nb16Mo16C16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.6894]
_cell_length_b [10.7822]
_cell_length_c [6.1322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [NbMoC]
_chemical_formula_sum '[Nb16 Mo16 C16]'
_cell_volume [640.6529]
_cell_formula_units_Z [16]
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  16  0.1210  0.0799  0.0401  1.0
  Mo  Mo1  16  0.1215  0.0766  0.5341  1.0
  C  C2  16  0.0012  0.2446  0.5370  1.0
]