data_[Er2B4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  B  2.0400  0.8500  0.4100
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4932]
_cell_length_b [4.1512]
_cell_length_c [3.8366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9561]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er(BH4)2]
_chemical_formula_sum '[Er2 B4 H16]'
_cell_volume [210.2399]
_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
  B  B1  4  0.1342  0.0000  0.5827  1
  H  H2  8  0.0800  0.2448  0.5838  1
  H  H3  4  0.1646  0.0000  0.3060  1
  H  H4  4  0.2045  0.0000  0.8317  1
]