data_[Ac2Cu2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.7626]
_cell_length_b [5.8070]
_cell_length_c [20.8861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [AcCuI4]
_chemical_formula_sum '[Ac2 Cu2 I8]'
_cell_volume [1305.3592]
_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  0.2080  0.7500  0.4999  1
  Cu  Cu1  2  0.4843  0.2500  0.4351  1
  I  I2  2  0.0683  0.2500  0.5725  1
  I  I3  2  0.2417  0.2500  0.4057  1
  I  I4  2  0.3226  0.7500  0.6409  1
  I  I5  2  0.4827  0.7500  0.4381  1
]