data_[Ac4Er2Pb2S12]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9907]
_cell_length_b [7.6204]
_cell_length_c [12.2358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ac2ErPbS6]
_chemical_formula_sum '[Ac4 Er2 Pb2 S12]'
_cell_volume [539.4644]
_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  0.2118  0.5926  0.7473  1
  Er  Er1  2  0.5000  0.0000  0.0000  1
  Pb  Pb2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.1231  0.6817  0.4353  1
  S  S4  4  0.2568  0.1944  0.4303  1
  S  S5  4  0.3955  0.5511  0.2551  1
]