data_[Er2H2I2Br2]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.8828]
_cell_length_b [3.8828]
_cell_length_c [15.5048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ErHIBr]
_chemical_formula_sum '[Er2 H2 I2 Br2]'
_cell_volume [202.4382]
_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  1  0.0000  0.0000  0.0000  1
  Er  Er1  1  0.0000  0.0000  0.5000  1
  H  H2  1  0.3333  0.6667  0.5000  1
  H  H3  1  0.6667  0.3333  0.0000  1
  I  I4  2  0.3333  0.6667  0.1370  1
  Br  Br5  2  0.6667  0.3333  0.3788  1
]