data_[Sc6Si10Ir12]
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 [Pmmn]
_cell_length_a [4.0034]
_cell_length_b [12.2235]
_cell_length_c [8.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Sc3Si5Ir6]
_chemical_formula_sum '[Sc6 Si10 Ir12]'
_cell_volume [429.9173]
_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
[
  Sc  Sc0  4  0.0000  0.3022  0.7571  1
  Sc  Sc1  2  0.0000  0.0000  0.7423  1
  Si  Si2  4  0.0000  0.1208  0.4611  1
  Si  Si3  4  0.0000  0.3448  0.1414  1
  Si  Si4  2  0.0000  0.0000  0.1908  1
  Ir  Ir5  4  0.0000  0.1636  0.0118  1
  Ir  Ir6  4  0.0000  0.3154  0.4079  1
  Ir  Ir7  2  0.0000  0.5000  0.6166  1
  Ir  Ir8  2  0.0000  0.5000  0.9699  1
]