data_[Ac8Er4S16]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0379]
_cell_length_b [7.7544]
_cell_length_c [14.6360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Ac2ErS4]
_chemical_formula_sum '[Ac8 Er4 S16]'
_cell_volume [798.7549]
_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
[
  Ac  Ac0  8  0.0023  0.5965  0.3589  1
  Er  Er1  4  0.0000  0.0000  0.5000  1
  S  S2  8  0.1170  0.0403  0.6771  1
  S  S3  8  0.1873  0.2001  0.9599  1
]