data_[Ba4Sr12Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.0697]
_cell_length_b [13.7936]
_cell_length_c [8.2271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.0674]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BaSr3Ir]
_chemical_formula_sum '[Ba4 Sr12 Ir4]'
_cell_volume [862.5320]
_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
[
  Ba  Ba0  4  0.2915  0.2763  0.3851  1.0
  Sr  Sr1  4  0.0832  0.4777  0.9855  1.0
  Sr  Sr2  4  0.1518  0.0255  0.8787  1.0
  Sr  Sr3  4  0.4480  0.2766  0.9801  1.0
  Ir  Ir4  4  0.3602  0.1243  0.6815  1.0
]