data_[Ti8P12]
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 [C2/m]
_cell_length_a [13.0080]
_cell_length_b [3.4422]
_cell_length_c [9.5121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2P3]
_chemical_formula_sum '[Ti8 P12]'
_cell_volume [338.2430]
_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  0.1211  0.5000  0.8503  1
  Ti  Ti1  4  0.2139  0.5000  0.6063  1
  P  P2  4  0.0882  0.0000  0.6355  1
  P  P3  4  0.1178  0.5000  0.2878  1
  P  P4  4  0.1544  0.0000  0.0601  1
]