data_[Sr12Cu8Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3783]
_cell_length_b [4.3787]
_cell_length_c [12.5799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3Cu2Ir]
_chemical_formula_sum '[Sr12 Cu8 Ir4]'
_cell_volume [681.8377]
_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
[
  Sr  Sr0  4  0.0595  0.2500  0.6266  1
  Sr  Sr1  4  0.1126  0.7500  0.0498  1
  Sr  Sr2  4  0.2146  0.2500  0.2951  1
  Cu  Cu3  4  0.0358  0.7500  0.8145  1
  Cu  Cu4  4  0.2072  0.7500  0.4792  1
  Ir  Ir5  4  0.1261  0.2500  0.8660  1
]