data_[Ti2Co2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.5205]
_cell_length_b [3.4366]
_cell_length_c [18.2320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiCoSe4]
_chemical_formula_sum '[Ti2 Co2 Se8]'
_cell_volume [721.8293]
_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  0.3604  0.2500  0.4984  1
  Co  Co1  2  0.1373  0.7500  0.4973  1
  Se  Se2  2  0.0437  0.2500  0.5662  1
  Se  Se3  2  0.1951  0.2500  0.4122  1
  Se  Se4  2  0.2855  0.7500  0.5886  1
  Se  Se5  2  0.4568  0.7500  0.4135  1
]