data_[Ti3Se1I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.8537]
_cell_length_b [7.8537]
_cell_length_c [7.3311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ti3SeI7]
_chemical_formula_sum '[Ti3 Se1 I7]'
_cell_volume [391.6100]
_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  0.1447  0.2895  0.4940  1.0
  Se  Se1  1  0.0000  0.0000  0.2752  1.0
  I  I2  3  0.0020  0.5010  0.2870  1.0
  I  I3  3  0.3296  0.1648  0.7357  1.0
  I  I4  1  0.3333  0.6667  0.7045  1.0
]