data_[P8C16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [2.5582]
_cell_length_b [2.5582]
_cell_length_c [30.4873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [PC2]
_chemical_formula_sum '[P8 C16]'
_cell_volume [199.5155]
_cell_formula_units_Z [8]
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
[
  P  P0  8  0.0000  0.0000  0.0661  1
  C  C1  8  0.0000  0.0000  0.2594  1
  C  C2  8  0.0000  0.0000  0.3623  1
]