data_[Tm1Ti1H3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6822]
_cell_length_b [3.6822]
_cell_length_c [3.6822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmTiH3]
_chemical_formula_sum '[Tm1 Ti1 H3]'
_cell_volume [49.9246]
_cell_formula_units_Z [1]
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
[
  Tm  Tm0  1  0.5000  0.5000  0.5000  1
  Ti  Ti1  1  0.0000  0.0000  0.0000  1
  H  H2  3  0.0000  0.0000  0.5000  1
]