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 [P2_1/m]
_cell_length_a [4.8976]
_cell_length_b [5.7664]
_cell_length_c [5.3696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti3TlH]
_chemical_formula_sum '[Ti6 Tl2 H2]'
_cell_volume [151.6233]
_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  0.2466  0.5005  0.8616  1.0
  Ti  Ti1  2  0.2448  0.7500  0.3500  1.0
  Tl  Tl2  2  0.2470  0.2500  0.3573  1.0
  H  H3  2  0.4639  0.7500  0.0628  1.0
]