data_[Sc16P4C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8596]
_cell_length_b [6.7686]
_cell_length_c [5.8617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc8P2C3]
_chemical_formula_sum '[Sc16 P4 C6]'
_cell_volume [484.4567]
_cell_formula_units_Z [2]
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  0.1043  0.2360  0.3966  1.0
  Sc  Sc1  4  0.0965  0.5000  0.9006  1.0
  Sc  Sc2  4  0.0966  0.0000  0.9044  1.0
  P  P3  4  0.2433  0.5000  0.6733  1.0
  C  C4  4  0.0000  0.2569  0.0000  1.0
  C  C5  2  0.0000  0.0000  0.5000  1.0
]