data_[Er8H4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9068]
_cell_length_b [3.7722]
_cell_length_c [11.2560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er2HBr3]
_chemical_formula_sum '[Er8 H4 Br12]'
_cell_volume [640.9445]
_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
[
  Er  Er0  4  0.0726  0.5000  0.4630  1
  Er  Er1  4  0.1382  0.0000  0.7941  1
  H  H2  4  0.0784  0.5000  0.6663  1
  Br  Br3  4  0.0349  0.0000  0.2460  1
  Br  Br4  4  0.1665  0.5000  0.0098  1
  Br  Br5  4  0.2118  0.0000  0.6194  1
]