data_[Ti5P6]
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 [P31m]
_cell_length_a [9.1001]
_cell_length_b [9.1001]
_cell_length_c [15.8755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Ti5P6]
_chemical_formula_sum '[Ti5 P6]'
_cell_volume [1138.5454]
_cell_formula_units_Z [1]
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  3  0.0000  0.8368  0.5254  1
  Ti  Ti1  2  0.3333  0.6667  0.5318  1
  P  P2  6  0.1372  0.4013  0.4767  1
]