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 [C2/m]
_cell_length_a [22.0189]
_cell_length_b [4.2772]
_cell_length_c [9.5266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSr3Ir]
_chemical_formula_sum '[Ba4 Sr12 Ir4]'
_cell_volume [880.3744]
_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  0.0440  0.0000  0.2130  1
  Sr  Sr1  4  0.1108  0.0000  0.5826  1
  Sr  Sr2  4  0.1597  0.5000  0.0130  1
  Sr  Sr3  4  0.2364  0.0000  0.3404  1
  Ir  Ir4  4  0.1429  0.5000  0.3604  1
]