data_[K8Ni4S8]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.4605]
_cell_length_b [11.6658]
_cell_length_c [11.8297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [K2NiS2]
_chemical_formula_sum '[K8 Ni4 S8]'
_cell_volume [477.5596]
_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  0.1718  0.0907  1.0
  K  K1  4  0.0000  0.4231  0.8866  1.0
  Ni  Ni2  4  0.0000  0.1263  0.7520  1.0
  S  S3  4  0.0000  0.3006  0.3522  1.0
  S  S4  4  0.0000  0.4420  0.1525  1.0
]