data_[Ce4Zr4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Zr  1.3300  1.5500  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1043]
_cell_length_b [5.4606]
_cell_length_c [6.7185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5632]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeZrH3]
_chemical_formula_sum '[Ce4 Zr4 H12]'
_cell_volume [240.6836]
_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
[
  Ce  Ce0  4  0.3831  0.2363  0.4409  1.0
  Zr  Zr1  4  0.1142  0.7476  0.6212  1.0
  H  H2  4  0.0951  0.5205  0.8759  1.0
  H  H3  4  0.1647  0.1116  0.0844  1.0
  H  H4  4  0.3955  0.5701  0.2219  1.0
]