data_[Hf4Zr12H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.5273]
_cell_length_b [10.0860]
_cell_length_c [4.4750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf(ZrH)3]
_chemical_formula_sum '[Hf4 Zr12 H12]'
_cell_volume [384.8819]
_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
[
  Hf  Hf0  4  0.0000  0.3823  0.7500  1
  Zr  Zr1  8  0.2477  0.1184  0.7500  1
  Zr  Zr2  4  0.0000  0.1372  0.2500  1
  H  H3  8  0.2499  0.0989  0.2500  1
  H  H4  4  0.0000  0.1667  0.7500  1
]