data_[Ti20In8P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.9401]
_cell_length_b [6.7447]
_cell_length_c [6.6067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ti5(InP)2]
_chemical_formula_sum '[Ti20 In8 P8]'
_cell_volume [621.1685]
_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  16  0.1087  0.1660  0.3330  1
  Ti  Ti1  4  0.0000  0.0000  0.0000  1
  In  In2  8  0.2207  0.0000  0.0000  1
  P  P3  8  0.0000  0.1328  0.6336  1
]