data_[Nb18Mo6Se36]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.4248]
_cell_length_b [9.4248]
_cell_length_c [19.1476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nb3MoSe6]
_chemical_formula_sum '[Nb18 Mo6 Se36]'
_cell_volume [1472.9561]
_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
[
  Nb  Nb0  18  0.0305  0.5813  0.3286  1
  Mo  Mo1  3  -0.0000  0.0000  0.5000  1
  Mo  Mo2  3  0.0000  0.0000  0.0000  1
  Se  Se3  18  0.0542  0.8324  0.9029  1
  Se  Se4  18  0.0612  0.8254  0.4085  1
]