data_[Pr4Sc2H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8131]
_cell_length_b [5.0372]
_cell_length_c [11.4221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Pr2ScH8]
_chemical_formula_sum '[Pr4 Sc2 H16]'
_cell_volume [219.3883]
_cell_formula_units_Z [2]
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
[
  Pr  Pr0  4  0.0000  0.5000  0.1679  1
  Sc  Sc1  2  0.0000  0.5000  0.5000  1
  H  H2  8  0.0000  0.2548  0.3583  1
  H  H3  4  0.0000  0.0000  0.1888  1
  H  H4  4  0.0000  0.2285  0.0000  1
]