data_[Ac4Er2Al2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  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 [C2/m]
_cell_length_a [11.9403]
_cell_length_b [6.8576]
_cell_length_c [7.0489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1075]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac2ErAlS6]
_chemical_formula_sum '[Ac4 Er2 Al2 S12]'
_cell_volume [477.8917]
_cell_formula_units_Z [2]
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
[
  Ac  Ac0  4  0.2445  0.5000  0.7246  1
  Er  Er1  2  0.0000  0.5000  0.0000  1
  Al  Al2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.0568  0.2408  0.3214  1
  S  S4  4  0.2371  0.0000  0.8366  1
]