data_[Ti16P4C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1952]
_cell_length_b [10.2121]
_cell_length_c [10.6906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti4PC2]
_chemical_formula_sum '[Ti16 P4 C8]'
_cell_volume [348.8317]
_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
[
  Ti  Ti0  8  0.0000  0.2353  0.6091  1.0
  Ti  Ti1  4  0.0000  0.0696  0.2500  1.0
  Ti  Ti2  4  0.0000  0.5000  0.0000  1.0
  P  P3  4  0.0000  0.3912  0.2500  1.0
  C  C4  8  0.0000  0.1351  0.0624  1.0
]