data_[Ac4Al2In2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6801]
_cell_length_b [7.2721]
_cell_length_c [11.7524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ac2AlInS6]
_chemical_formula_sum '[Ac4 Al2 In2 S12]'
_cell_volume [469.3512]
_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  0.2179  0.5959  0.7494  1
  Al  Al1  2  0.0000  0.0000  0.5000  1
  In  In2  2  0.5000  0.0000  0.0000  1
  S  S3  4  0.1307  0.6957  0.4506  1
  S  S4  4  0.2525  0.1763  0.4537  1
  S  S5  4  0.3395  0.5110  0.2393  1
]