data_[Ti4P8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1704]
_cell_length_b [3.3498]
_cell_length_c [8.2796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiP2]
_chemical_formula_sum '[Ti4 P8]'
_cell_volume [171.1381]
_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  4  0.2353  0.7500  0.3327  1.0
  P  P1  4  0.0844  0.7500  0.6350  1.0
  P  P2  4  0.1222  0.7500  0.0397  1.0
]