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 [Cmcm]
_cell_length_a [7.4780]
_cell_length_b [31.9528]
_cell_length_c [5.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KSr3Ir]
_chemical_formula_sum '[K4 Sr12 Ir4]'
_cell_volume [1415.0883]
_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  0.0000  0.1250  0.2500  1
  Sr  Sr1  8  0.2356  0.2134  0.7500  1
  Sr  Sr2  4  0.0000  0.0000  0.0000  1
  Ir  Ir3  4  0.0000  0.2231  0.2500  1
]