data_[K2Ir2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ir  2.2000  1.3500  0.7650
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.8663]
_cell_length_b [5.0046]
_cell_length_c [9.9935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [KIrSe2]
_chemical_formula_sum '[K2 Ir2 Se4]'
_cell_volume [193.3656]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.6325  1.0
  Ir  Ir1  2  0.0000  0.5000  0.8868  1.0
  Se  Se2  2  0.0000  0.0000  0.2836  1.0
  Se  Se3  2  0.0000  0.0000  0.9555  1.0
]