data_[Ti2Sn2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.0766]
_cell_length_b [3.6439]
_cell_length_c [6.6653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6611]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiSnSe4]
_chemical_formula_sum '[Ti2 Sn2 Se8]'
_cell_volume [330.0614]
_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  0.0000  0.0000  0.0000  1.0
  Sn  Sn1  2  0.0000  0.5000  0.5000  1.0
  Se  Se2  4  0.1133  0.5000  0.9580  1.0
  Se  Se3  4  0.1161  0.0000  0.4235  1.0
]