data_[Ac2Si7Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [9.9121]
_cell_length_b [9.9121]
_cell_length_c [3.9367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [Ac2Si7Ir12]
_chemical_formula_sum '[Ac2 Si7 Ir12]'
_cell_volume [334.9628]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Ac  Ac1  1  0.6667  0.3333  0.0000  1
  Si  Si2  3  0.0450  0.2700  0.0000  1
  Si  Si3  3  0.4380  0.3747  0.5000  1
  Si  Si4  1  0.3333  0.6667  0.0000  1
  Ir  Ir5  3  0.0649  0.5191  0.0000  1
  Ir  Ir6  3  0.1974  0.7782  0.5000  1
  Ir  Ir7  3  0.2711  0.2254  0.0000  1
  Ir  Ir8  3  0.3898  0.1057  0.5000  1
]