data_[Li6Ti2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.6389]
_cell_length_b [13.2010]
_cell_length_c [15.7011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li3TiSe3]
_chemical_formula_sum '[Li6 Ti2 Se6]'
_cell_volume [1583.3147]
_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
[
  Li  Li0  4  0.4058  0.1871  0.4841  1
  Li  Li1  2  0.4619  0.5000  0.4907  1
  Ti  Ti2  2  0.0882  0.5000  0.5287  1
  Se  Se3  4  0.2429  0.3467  0.5083  1
  Se  Se4  2  0.2858  0.0000  0.4958  1
]