data_[K4Y4Ir4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Y  1.2200  1.8000  1.0400
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2887]
_cell_length_b [3.9891]
_cell_length_c [15.8734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KYIrSe3]
_chemical_formula_sum '[K4 Y4 Ir4 Se12]'
_cell_volume [651.4887]
_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  0.2248  0.7500  0.4962  1
  Y  Y1  4  0.0172  0.2500  0.7552  1
  Ir  Ir2  4  0.2365  0.2500  0.2542  1
  Se  Se3  4  0.0652  0.2500  0.3636  1
  Se  Se4  4  0.1042  0.7500  0.8717  1
  Se  Se5  4  0.2345  0.7500  0.1607  1
]