data_[K4Ni6S8]
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 [P1]
_cell_length_a [5.7577]
_cell_length_b [5.8141]
_cell_length_c [13.4470]
_cell_angle_alpha [83.9149]
_cell_angle_beta [77.6379]
_cell_angle_gamma [60.3203]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2Ni3S4]
_chemical_formula_sum '[K4 Ni6 S8]'
_cell_volume [382.0274]
_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  1  0.0705  0.9980  0.8443  1
  K  K1  1  0.6819  0.4962  0.6553  1
  K  K2  1  0.8342  0.4965  0.3462  1
  K  K3  1  0.9210  0.9918  0.1563  1
  Ni  Ni4  1  0.2444  0.0028  0.5019  1
  Ni  Ni5  1  0.2467  0.4944  0.4989  1
  Ni  Ni6  1  0.5024  0.9973  0.9964  1
  Ni  Ni7  1  0.5056  0.5015  0.9986  1
  Ni  Ni8  1  0.7425  0.0096  0.5018  1
  Ni  Ni9  1  0.9961  0.5014  0.0022  1
  S  S10  1  0.0386  0.8317  0.6065  1
  S  S11  1  0.1287  0.8280  0.3901  1
  S  S12  1  0.2776  0.3237  0.1119  1
  S  S13  1  0.3544  0.1742  0.6071  1
  S  S14  1  0.3965  0.3231  0.8887  1
  S  S15  1  0.4785  0.1730  0.3874  1
  S  S16  1  0.6097  0.6640  0.1095  1
  S  S17  1  0.7118  0.6643  0.8927  1
]