data_[Nb16Mo8C12S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8450]
_cell_length_b [5.6766]
_cell_length_c [12.1504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb4Mo2(CS)3]
_chemical_formula_sum '[Nb16 Mo8 C12 S12]'
_cell_volume [654.7889]
_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  0.1165  0.0779  0.6001  1
  Nb  Nb1  8  0.2144  0.0859  0.9001  1
  Mo  Mo2  8  0.0596  0.4138  0.4170  1
  C  C3  8  0.0820  0.2541  0.0003  1
  C  C4  4  0.2500  0.2500  0.5000  1
  S  S5  8  0.1593  0.4235  0.7504  1
  S  S6  4  0.0000  0.1015  0.2500  1
]