data_[Zr12Ti4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.9580]
_cell_length_b [10.3670]
_cell_length_c [4.4702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3TiH3]
_chemical_formula_sum '[Zr12 Ti4 H12]'
_cell_volume [368.7930]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  8  0.2360  0.3841  0.7500  1.0
  Zr  Zr1  4  0.0000  0.1358  0.7500  1.0
  Ti  Ti2  4  0.0000  0.3574  0.2500  1.0
  H  H3  8  0.2373  0.4093  0.2500  1.0
  H  H4  4  0.0000  0.1664  0.2500  1.0
]