data_[K4Sr12Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [22.9032]
_cell_length_b [4.2682]
_cell_length_c [9.0496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSr3Ir]
_chemical_formula_sum '[K4 Sr12 Ir4]'
_cell_volume [879.7259]
_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
[
  K  K0  4  0.0266  0.0000  0.2109  1.0
  Sr  Sr1  4  0.1165  0.5000  0.6065  1.0
  Sr  Sr2  4  0.1810  0.5000  0.9803  1.0
  Sr  Sr3  4  0.2143  0.0000  0.3506  1.0
  Ir  Ir4  4  0.2043  0.0000  0.7389  1.0
]