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 [Cmcm]
_cell_length_a [9.3542]
_cell_length_b [10.8160]
_cell_length_c [9.2063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaSr3Ir]
_chemical_formula_sum '[Ba4 Sr12 Ir4]'
_cell_volume [931.4509]
_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  0.0000  0.2740  0.2500  1.0
  Sr  Sr1  8  0.2036  0.0000  0.0000  1.0
  Sr  Sr2  4  0.0000  0.2675  0.7500  1.0
  Ir  Ir3  4  0.0000  0.0010  0.2500  1.0
]