data_[Er24B8I24]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4_132]
_cell_length_a [11.6808]
_cell_length_b [11.6808]
_cell_length_c [11.6808]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [214]
_chemical_formula_structural [Er3BI3]
_chemical_formula_sum '[Er24 B8 I24]'
_cell_volume [1593.7335]
_cell_formula_units_Z [8]
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  24  0.0974  0.3474  0.1250  1
  B  B1  8  0.1250  0.1250  0.1250  1
  I  I2  24  0.1163  0.1337  0.6250  1
]