data_[Ti16Te8H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.5201]
_cell_length_b [11.1604]
_cell_length_c [7.8000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ti2TeH]
_chemical_formula_sum '[Ti16 Te8 H8]'
_cell_volume [480.5281]
_cell_formula_units_Z [8]
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  8  0.0000  0.1045  0.0977  1
  Ti  Ti1  8  0.2500  0.1545  0.7500  1
  Te  Te2  8  0.0000  0.1561  0.4400  1
  H  H3  8  0.0000  0.0608  0.8604  1
]