data_[Ce4Mg4H20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2792]
_cell_length_b [12.2620]
_cell_length_c [4.8809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CeMgH5]
_chemical_formula_sum '[Ce4 Mg4 H20]'
_cell_volume [256.1115]
_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  0.0000  0.1466  0.7500  1
  Mg  Mg1  4  0.0000  0.4231  0.7500  1
  H  H2  8  0.0000  0.3132  0.0238  1
  H  H3  8  0.2240  0.0000  0.0000  1
  H  H4  4  0.0000  0.1486  0.2500  1
]