data_[Sm12Zn12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Zn  1.6500  1.3500  0.8800
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1173]
_cell_length_b [10.4373]
_cell_length_c [15.9826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sm3Zn3Ir2]
_chemical_formula_sum '[Sm12 Zn12 Ir8]'
_cell_volume [686.8387]
_cell_formula_units_Z [4]
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
[
  Sm  Sm0  8  0.0000  0.0744  0.6043  1.0
  Sm  Sm1  4  0.0000  0.3480  0.7500  1.0
  Zn  Zn2  8  0.0000  0.3600  0.5333  1.0
  Zn  Zn3  4  0.0000  0.3594  0.2500  1.0
  Ir  Ir4  8  0.0000  0.2187  0.1148  1.0
]