data_[Ti12Zn4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6148]
_cell_length_b [8.5411]
_cell_length_c [5.6008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti3ZnH]
_chemical_formula_sum '[Ti12 Zn4 H4]'
_cell_volume [268.5960]
_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
[
  Ti  Ti0  8  0.2448  0.0000  0.0000  1.0
  Ti  Ti1  4  0.0000  0.2450  0.7500  1.0
  Zn  Zn2  4  0.0000  0.2432  0.2500  1.0
  H  H3  4  0.0000  0.4661  0.7500  1.0
]