data_[Ac2Sc2Cu4S8]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I222]
_cell_length_a [6.3448]
_cell_length_b [7.0142]
_cell_length_c [7.8914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [23]
_chemical_formula_structural [AcSc(CuS2)2]
_chemical_formula_sum '[Ac2 Sc2 Cu4 S8]'
_cell_volume [351.1987]
_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  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.5000  1
  Cu  Cu2  4  0.0000  0.5000  0.1632  1
  S  S3  8  0.2264  0.1940  0.3143  1
]