data_[Sc4Cu4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8123]
_cell_length_b [4.6446]
_cell_length_c [6.7627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5050]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ScCuH3]
_chemical_formula_sum '[Sc4 Cu4 H12]'
_cell_volume [174.1117]
_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  0.1775  0.2493  0.1295  1
  Cu  Cu1  4  0.3809  0.7374  0.4855  1
  H  H2  4  0.0916  0.0238  0.8607  1
  H  H3  4  0.1616  0.6857  0.0927  1
  H  H4  4  0.3266  0.0927  0.4091  1
]