data_[Sc16Mo8P12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Mo  2.1600  1.4500  0.7750
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8432]
_cell_length_b [5.7268]
_cell_length_c [12.5399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2395]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4Mo2(PC)3]
_chemical_formula_sum '[Sc16 Mo8 P12 C12]'
_cell_volume [682.0175]
_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
[
  Sc  Sc0  8  0.1183  0.0769  0.1073  1
  Sc  Sc1  8  0.2104  0.0883  0.3924  1
  Mo  Mo2  8  0.0601  0.5870  0.4148  1
  P  P3  8  0.1487  0.4374  0.2502  1
  P  P4  4  0.0000  0.1265  0.7500  1
  C  C5  8  0.0799  0.2606  0.5003  1
  C  C6  4  0.2500  0.2500  0.0000  1
]