data_[Ti4P4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1180]
_cell_length_b [3.6348]
_cell_length_c [18.4892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiPI]
_chemical_formula_sum '[Ti4 P4 I4]'
_cell_volume [881.5747]
_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  2  0.2171  0.5000  0.4856  1
  Ti  Ti1  2  0.4761  0.0000  0.4728  1
  P  P2  2  0.1141  0.0000  0.4383  1
  P  P3  2  0.3805  0.5000  0.4177  1
  I  I4  2  0.0822  0.5000  0.6064  1
  I  I5  2  0.3204  0.0000  0.5792  1
]