data_[Er12Al4Si8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.3779]
_cell_length_b [4.1293]
_cell_length_c [11.3669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Er3AlSi2]
_chemical_formula_sum '[Er12 Al4 Si8]'
_cell_volume [534.0502]
_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  0.0544  0.2500  0.3812  1
  Er  Er1  4  0.1277  0.7500  0.9350  1
  Er  Er2  4  0.1997  0.2500  0.6990  1
  Al  Al3  4  0.1337  0.2500  0.1309  1
  Si  Si4  4  0.0216  0.7500  0.1835  1
  Si  Si5  4  0.1873  0.7500  0.5022  1
]