data_[Sr8Er4Al4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9402]
_cell_length_b [17.6812]
_cell_length_c [12.4592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2ErAlS5]
_chemical_formula_sum '[Sr8 Er4 Al4 S20]'
_cell_volume [867.9962]
_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
[
  Sr  Sr0  4  0.0000  0.1156  0.6814  1.0
  Sr  Sr1  4  0.0000  0.1263  0.3253  1.0
  Er  Er2  4  0.0000  0.2076  0.0284  1.0
  Al  Al3  4  0.0000  0.4423  0.4300  1.0
  S  S4  4  0.0000  0.0447  0.0295  1.0
  S  S5  4  0.0000  0.2934  0.6733  1.0
  S  S6  4  0.0000  0.3179  0.3756  1.0
  S  S7  4  0.0000  0.3546  0.0065  1.0
  S  S8  4  0.0000  0.4983  0.7741  1.0
]