data_[Er12B4O24]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [8.6687]
_cell_length_b [10.8726]
_cell_length_c [5.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Er3BO6]
_chemical_formula_sum '[Er12 B4 O24]'
_cell_volume [482.5530]
_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  8  0.1910  0.1087  0.0249  1.0
  Er  Er1  4  0.0000  0.3956  0.0722  1.0
  B  B2  4  0.0000  0.1937  0.4731  1.0
  O  O3  8  0.1394  0.2556  0.3474  1.0
  O  O4  8  0.1604  0.4857  0.7949  1.0
  O  O5  4  0.0000  0.0625  0.3675  1.0
  O  O6  4  0.0000  0.2047  0.7674  1.0
]