data_[Ac8Hf4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Hf  1.3000  1.5500  0.8500
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9650]
_cell_length_b [17.0991]
_cell_length_c [11.9323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ac2HfCuS5]
_chemical_formula_sum '[Ac8 Hf4 Cu4 S20]'
_cell_volume [808.9889]
_cell_formula_units_Z [4]
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  0.0000  0.1185  0.6971  1
  Ac  Ac1  4  0.0000  0.1261  0.3184  1
  Hf  Hf2  4  0.0000  0.1888  0.0152  1
  Cu  Cu3  4  0.0000  0.4358  0.4410  1
  S  S4  4  0.0000  0.0462  0.0403  1
  S  S5  4  0.0000  0.2961  0.6609  1
  S  S6  4  0.0000  0.3063  0.3685  1
  S  S7  4  0.0000  0.3439  0.0100  1
  S  S8  4  0.0000  0.4983  0.7725  1
]