data_[Sc2Be2H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Be  1.5700  1.0500  0.5900
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.9750]
_cell_length_b [5.8645]
_cell_length_c [4.0722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScBeH4]
_chemical_formula_sum '[Sc2 Be2 H8]'
_cell_volume [94.4933]
_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
[
  Sc  Sc0  2  0.2975  0.2500  0.4142  1
  Be  Be1  2  0.2016  0.7500  0.1007  1
  H  H2  4  0.3949  0.5658  0.2653  1
  H  H3  2  0.1562  0.2500  0.8926  1
  H  H4  2  0.2211  0.7500  0.7496  1
]