data_[Ca2Ac4Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7162]
_cell_length_b [7.5843]
_cell_length_c [11.9965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.9531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaAc2ScS6]
_chemical_formula_sum '[Ca2 Ac4 Sc2 S12]'
_cell_volume [506.8764]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.5000  1
  Ac  Ac1  4  0.2852  0.0962  0.2498  1
  Sc  Sc2  2  0.5000  0.0000  0.0000  1
  S  S3  4  0.1405  0.0375  0.7597  1
  S  S4  4  0.2416  0.6780  0.5561  1
  S  S5  4  0.3962  0.1982  0.5619  1
]