data_[Ba2Sc4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2396]
_cell_length_b [9.7734]
_cell_length_c [4.0100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6217]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba(ScH4)2]
_chemical_formula_sum '[Ba2 Sc4 H16]'
_cell_volume [242.9089]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc1  4  0.0000  0.3257  0.0000  1.0
  H  H2  8  0.1781  0.1477  0.0258  1.0
  H  H3  4  0.0000  0.2716  0.5000  1.0
  H  H4  4  0.0797  0.5000  0.2499  1.0
]