data_[Sc4Fe4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Fe  1.8300  1.4000  0.8525
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3917]
_cell_length_b [10.6690]
_cell_length_c [4.3602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ScFeH3]
_chemical_formula_sum '[Sc4 Fe4 H12]'
_cell_volume [157.7776]
_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
[
  Sc  Sc0  4  0.0000  0.1325  0.7500  1.0
  Fe  Fe1  4  0.0000  0.4241  0.7500  1.0
  H  H2  8  0.0000  0.3135  0.5054  1.0
  H  H3  4  0.0000  0.0724  0.2500  1.0
]