data_[Ac12Ir6Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.5445]
_cell_length_b [13.0673]
_cell_length_c [8.0539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3738]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6Ir3Se2]
_chemical_formula_sum '[Ac12 Ir6 Se4]'
_cell_volume [753.5264]
_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  8  0.2357  0.1709  0.2167  1
  Ac  Ac1  4  0.2472  0.5000  0.2146  1
  Ir  Ir2  4  0.0000  0.3310  0.0000  1
  Ir  Ir3  2  0.0000  0.0000  0.0000  1
  Se  Se4  4  0.0000  0.1656  0.5000  1
]