data_[Ti6Tl2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [2.8744]
_cell_length_b [5.3780]
_cell_length_c [14.3918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti3TlH]
_chemical_formula_sum '[Ti6 Tl2 H2]'
_cell_volume [222.4783]
_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  4  0.5000  0.2457  0.0857  1
  Ti  Ti1  2  0.0000  0.0000  0.7176  1
  Tl  Tl2  2  0.5000  0.0000  0.9006  1
  H  H3  2  0.0000  0.0000  0.5825  1
]