data_[Ti1Fe2Se4]
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 [P-1]
_cell_length_a [3.9227]
_cell_length_b [6.0551]
_cell_length_c [6.8795]
_cell_angle_alpha [81.9659]
_cell_angle_beta [74.6841]
_cell_angle_gamma [78.1744]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti(FeSe2)2]
_chemical_formula_sum '[Ti1 Fe2 Se4]'
_cell_volume [153.6210]
_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  1  0.5000  0.5000  0.0000  1
  Fe  Fe1  2  0.1098  0.1979  0.9674  1
  Se  Se2  2  0.0995  0.5713  0.7502  1
  Se  Se3  2  0.2672  0.9019  0.2008  1
]