data_[Na4Ti8Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9648]
_cell_length_b [13.4160]
_cell_length_c [14.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Na(TiTe2)2]
_chemical_formula_sum '[Na4 Ti8 Te16]'
_cell_volume [764.5567]
_cell_formula_units_Z [4]
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
[
  Na  Na0  4  0.0000  0.3862  0.2500  1.0
  Ti  Ti1  8  0.0000  0.1299  0.0692  1.0
  Te  Te2  8  0.0000  0.2289  0.6078  1.0
  Te  Te3  4  0.0000  0.0706  0.2500  1.0
  Te  Te4  4  0.0000  0.5000  0.0000  1.0
]