data_[Ti2Fe4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.0502]
_cell_length_b [3.4523]
_cell_length_c [6.1832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti(FeSe2)2]
_chemical_formula_sum '[Ti2 Fe4 Se8]'
_cell_volume [248.9659]
_cell_formula_units_Z [2]
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  0.2451  0.5000  0.6888  1.0
  Fe  Fe1  2  0.2573  0.0000  0.3099  1.0
  Fe  Fe2  2  0.4984  0.5000  0.9965  1.0
  Se  Se3  2  0.1063  0.0000  0.4372  1.0
  Se  Se4  2  0.1388  0.5000  0.9873  1.0
  Se  Se5  2  0.3609  0.0000  0.0331  1.0
  Se  Se6  2  0.3931  0.5000  0.5472  1.0
]