data_[Er20Si8As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.5365]
_cell_length_b [7.5365]
_cell_length_c [13.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Er5Si2As]
_chemical_formula_sum '[Er20 Si8 As4]'
_cell_volume [749.3727]
_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  16  0.1624  0.3376  0.1449  1
  Er  Er1  4  0.0000  0.0000  0.0000  1
  Si  Si2  8  0.1348  0.3652  0.5000  1
  As  As3  4  0.0000  0.0000  0.2500  1
]