data_[Er2Sc4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.4548]
_cell_length_b [4.8517]
_cell_length_c [10.3743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Er(ScH3)2]
_chemical_formula_sum '[Er2 Sc4 H12]'
_cell_volume [173.8897]
_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
[
  Er  Er0  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.0000  0.3301  1
  H  H2  8  0.0000  0.2591  0.1710  1
  H  H3  4  0.0000  0.2316  0.5000  1
]