data_[Ti2Cr4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.4982]
_cell_length_b [3.6305]
_cell_length_c [6.3975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ti(CrSe2)2]
_chemical_formula_sum '[Ti2 Cr4 Se8]'
_cell_volume [280.7025]
_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  0.2441  0.0000  0.2122  1.0
  Cr  Cr1  2  0.2582  0.5000  0.7834  1.0
  Cr  Cr2  2  0.4985  0.0000  0.4982  1.0
  Se  Se3  2  0.1181  0.5000  0.9495  1.0
  Se  Se4  2  0.1342  0.0000  0.4783  1.0
  Se  Se5  2  0.3653  0.5000  0.5298  1.0
  Se  Se6  2  0.3816  0.0000  0.0487  1.0
]