data_[Zr4H12Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5733]
_cell_length_b [11.1103]
_cell_length_c [4.6669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrH3Pd]
_chemical_formula_sum '[Zr4 H12 Pd4]'
_cell_volume [185.2788]
_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  4  0.0000  0.1503  0.7500  1.0
  H  H1  8  0.0000  0.3059  0.0212  1.0
  H  H2  4  0.0000  0.0592  0.2500  1.0
  Pd  Pd3  4  0.0000  0.4317  0.7500  1.0
]