data_[Ac4Sc2Ti2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6460]
_cell_length_b [7.1967]
_cell_length_c [11.6942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ac2ScTiS6]
_chemical_formula_sum '[Ac4 Sc2 Ti2 S12]'
_cell_volume [462.2805]
_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  0.2221  0.5867  0.7494  1
  Sc  Sc1  2  0.5000  0.0000  0.0000  1
  Ti  Ti2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.1389  0.6995  0.4534  1
  S  S4  4  0.2605  0.1914  0.4541  1
  S  S5  4  0.3352  0.5137  0.2452  1
]