data_[Sm36Cu18Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.5078]
_cell_length_b [12.5078]
_cell_length_c [12.2158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm12Cu6Ir]
_chemical_formula_sum '[Sm36 Cu18 Ir3]'
_cell_volume [1655.0513]
_cell_formula_units_Z [3]
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  18  0.0251  0.2007  0.3906  1
  Sm  Sm1  18  0.0357  0.1987  0.8762  1
  Cu  Cu2  18  0.0440  0.2703  0.6452  1
  Ir  Ir3  3  0.0000  0.0000  0.0000  1
]