data_[Sc16V8P12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  V  1.6300  1.3500  0.7775
  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 [9.6500]
_cell_length_b [5.6295]
_cell_length_c [12.5353]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sc4V2(PC)3]
_chemical_formula_sum '[Sc16 V8 P12 C12]'
_cell_volume [657.0821]
_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  0.1201  0.0777  0.1072  1
  Sc  Sc1  8  0.2109  0.0858  0.3927  1
  V  V2  8  0.0576  0.5853  0.4172  1
  P  P3  8  0.1396  0.4420  0.2488  1
  P  P4  4  0.0000  0.1393  0.7500  1
  C  C5  8  0.0764  0.2703  0.5000  1
  C  C6  4  0.2500  0.2500  0.0000  1
]