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 [P-1]
_cell_length_a [4.7828]
_cell_length_b [5.4600]
_cell_length_c [5.8597]
_cell_angle_alpha [97.9870]
_cell_angle_beta [91.0665]
_cell_angle_gamma [90.2615]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti3TlH]
_chemical_formula_sum '[Ti6 Tl2 H2]'
_cell_volume [151.5065]
_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  0.2320  0.8603  0.0576  1.0
  Ti  Ti1  2  0.2368  0.3556  0.2548  1.0
  Ti  Ti2  2  0.2439  0.8469  0.5494  1.0
  Tl  Tl3  2  0.2595  0.3531  0.7484  1.0
  H  H4  2  0.4962  0.8910  0.8187  1.0
]