data_[Ti4H2Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8951]
_cell_length_b [2.8951]
_cell_length_c [11.9343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti2HPd]
_chemical_formula_sum '[Ti4 H2 Pd2]'
_cell_volume [100.0295]
_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  0.0000  0.0000  0.3323  1.0
  Ti  Ti1  2  0.5000  0.5000  0.1594  1.0
  H  H2  2  0.5000  0.5000  0.3194  1.0
  Pd  Pd3  1  0.0000  0.0000  0.0000  1.0
  Pd  Pd4  1  0.5000  0.5000  0.5000  1.0
]