data_[Sb36Ir24Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.9881]
_cell_length_b [12.9881]
_cell_length_c [15.9998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sb3Ir2Se3]
_chemical_formula_sum '[Sb36 Ir24 Se36]'
_cell_volume [2337.4067]
_cell_formula_units_Z [12]
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
[
  Sb  Sb0  18  0.0162  0.8400  0.8364  1
  Sb  Sb1  18  0.0566  0.4559  0.1044  1
  Ir  Ir2  18  0.0006  0.4973  0.7489  1
  Ir  Ir3  6  0.0000  0.0000  0.2533  1
  Se  Se4  18  0.0096  0.8406  0.3441  1
  Se  Se5  18  0.0567  0.2634  0.9400  1
]