data_[K2Ni2Ir2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0633]
_cell_length_b [3.6720]
_cell_length_c [8.9933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KNiIrS3]
_chemical_formula_sum '[K2 Ni2 Ir2 S6]'
_cell_volume [244.9125]
_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  0.2312  0.2500  0.2579  1.0
  Ni  Ni1  2  0.0865  0.2500  0.6097  1.0
  Ir  Ir2  2  0.3180  0.7500  0.8453  1.0
  S  S3  2  0.1296  0.2500  0.8657  1.0
  S  S4  2  0.2055  0.7500  0.5507  1.0
  S  S5  2  0.4802  0.7500  0.1333  1.0
]