data_[Ac4Er2Hf2S12]
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
  Hf  1.3000  1.5500  0.8500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0925]
_cell_length_b [10.3341]
_cell_length_c [6.9609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.4523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ac2ErHfS6]
_chemical_formula_sum '[Ac4 Er2 Hf2 S12]'
_cell_volume [527.0384]
_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  0.0739  0.2175  0.5068  1
  Er  Er1  2  0.4970  0.0000  0.0097  1
  Hf  Hf2  2  0.4752  0.5000  0.9807  1
  S  S3  4  0.4795  0.2554  0.9846  1
  S  S4  2  0.1631  0.5000  0.5145  1
  S  S5  2  0.1719  0.0000  0.8773  1
  S  S6  2  0.2678  0.0000  0.4788  1
  S  S7  2  0.3172  0.5000  0.1512  1
]