data_[Mo6W3C3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  W  2.3600  1.3500  0.7667
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0163]
_cell_length_b [3.0163]
_cell_length_c [20.7516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mo2WC]
_chemical_formula_sum '[Mo6 W3 C3]'
_cell_volume [163.5049]
_cell_formula_units_Z [3]
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
[
  Mo  Mo0  3  0.0000  0.0000  0.0247  1
  Mo  Mo1  3  0.0000  0.0000  0.2497  1
  W  W2  3  0.0000  0.0000  0.4755  1
  C  C3  3  0.0000  0.0000  0.7501  1
]