data_[Ac2Sc2Cu2S8]
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 [P2_1/m]
_cell_length_a [6.5985]
_cell_length_b [5.7562]
_cell_length_c [8.0461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2728]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AcScCuS4]
_chemical_formula_sum '[Ac2 Sc2 Cu2 S8]'
_cell_volume [291.8272]
_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  0.2540  0.2500  0.0631  1
  Sc  Sc1  2  0.2711  0.2500  0.5643  1
  Cu  Cu2  2  0.2400  0.7500  0.3174  1
  S  S3  4  0.0220  0.5146  0.7210  1
  S  S4  2  0.4364  0.7500  0.1304  1
  S  S5  2  0.4468  0.7500  0.5953  1
]