data_[Sc4Si8Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7569]
_cell_length_b [3.8597]
_cell_length_c [15.0077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sc4Si8Ir]
_chemical_formula_sum '[Sc4 Si8 Ir1]'
_cell_volume [217.6216]
_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
[
  Sc  Sc0  1  0.0000  0.0000  0.0901  1
  Sc  Sc1  1  0.0000  0.5000  0.6125  1
  Sc  Sc2  1  0.5000  0.0000  0.8946  1
  Sc  Sc3  1  0.5000  0.5000  0.4096  1
  Si  Si4  1  0.0000  0.0000  0.4724  1
  Si  Si5  1  0.0000  0.0000  0.7525  1
  Si  Si6  1  0.0000  0.5000  0.2247  1
  Si  Si7  1  0.0000  0.5000  0.9384  1
  Si  Si8  1  0.5000  0.0000  0.2221  1
  Si  Si9  1  0.5000  0.0000  0.5723  1
  Si  Si10  1  0.5000  0.5000  0.0422  1
  Si  Si11  1  0.5000  0.5000  0.7549  1
  Ir  Ir12  1  0.0000  0.0000  0.3168  1
]