data_[K4Ni4S4O4]
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
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5364]
_cell_length_b [5.4024]
_cell_length_c [11.8992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0017]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KNiSO]
_chemical_formula_sum '[K4 Ni4 S4 O4]'
_cell_volume [350.4901]
_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  2  0.2364  0.2017  0.2210  1
  K  K1  2  0.2406  0.2182  0.5285  1
  Ni  Ni2  2  0.0052  0.6959  0.0498  1
  Ni  Ni3  2  0.4916  0.6912  0.9964  1
  S  S4  2  0.0753  0.1966  0.7575  1
  S  S5  2  0.2346  0.7120  0.3755  1
  O  O6  2  0.2520  0.4401  0.0241  1
  O  O7  2  0.2665  0.9447  0.0233  1
]