data_[Ni6Mo6C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0331]
_cell_length_b [3.0331]
_cell_length_c [25.2526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NiMoC]
_chemical_formula_sum '[Ni6 Mo6 C6]'
_cell_volume [201.1873]
_cell_formula_units_Z [6]
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
[
  Ni  Ni0  6  0.0000  0.0000  0.1296  1
  Mo  Mo1  6  0.0000  0.0000  0.3813  1
  C  C2  6  0.0000  0.0000  0.2398  1
]