data_KNiPS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41
_cell_length_b   8.41
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNiPS4
_chemical_formula_sum   'K4 Ni4 P4 S16'
_cell_volume   775.34
_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  1  0.0  0.21  0.74  1.0
  K  K1  1  0.21  0.0  0.22  1.0
  K  K2  1  0.21  0.0  0.74  1.0
  K  K3  1  0.0  0.21  0.22  1.0
  Ni  Ni4  1  0.21  0.21  0.48  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0
  Ni  Ni6  1  0.0  0.0  0.48  1.0
  Ni  Ni7  1  0.21  0.21  0.0  1.0
  P  P8  1  0.1  0.31  0.48  1.0
  P  P9  1  0.31  0.1  0.48  1.0
  P  P10  1  0.11  0.11  0.0  1.0
  P  P11  1  0.3  0.3  0.0  1.0
  S  S12  1  0.21  0.05  0.0  1.0
  S  S13  1  0.36  0.21  0.0  1.0
  S  S14  1  0.26  1.0  0.48  1.0
  S  S15  1  0.05  0.21  0.0  1.0
  S  S16  1  0.15  0.41  0.48  1.0
  S  S17  1  0.28  0.13  0.01  1.0
  S  S18  1  0.21  0.36  0.0  1.0
  S  S19  1  0.07  0.07  0.53  1.0
  S  S20  1  1.0  0.26  0.48  1.0
  S  S21  1  0.28  0.13  0.94  1.0
  S  S22  1  0.41  0.15  0.48  1.0
  S  S23  1  0.07  0.07  0.42  1.0
  S  S24  1  0.34  0.34  0.42  1.0
  S  S25  1  0.34  0.34  0.53  1.0
  S  S26  1  0.13  0.28  0.94  1.0
  S  S27  1  0.13  0.28  0.01  1.0

data_KNiPS4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   11.9
_cell_length_b   11.9
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KNiPS4
_chemical_formula_sum   'K8 Ni8 P8 S32'
_cell_volume   1550.69
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.1  0.1  0.74  1.0
  K  K1  4  0.1  0.1  0.22  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Ni  Ni3  2  0.0  0.0  0.48  1.0
  Ni  Ni4  2  0.21  0.0  -0.0  1.0
  Ni  Ni5  2  0.21  0.0  0.48  1.0
  P  P6  4  0.21  0.11  0.48  1.0
  P  P7  2  0.11  0.0  -0.0  1.0
  P  P8  2  0.3  0.0  -0.0  1.0
  S  S9  4  0.13  0.13  0.48  1.0
  S  S10  4  0.13  0.08  -0.0  1.0
  S  S11  4  0.21  0.07  0.01  1.0
  S  S12  4  0.21  0.07  0.94  1.0
  S  S13  4  0.28  0.08  -0.0  1.0
  S  S14  4  0.28  0.13  0.48  1.0
  S  S15  2  0.07  0.0  0.42  1.0
  S  S16  2  0.07  0.0  0.53  1.0
  S  S17  2  0.34  0.0  0.42  1.0
  S  S18  2  0.34  0.0  0.53  1.0

K K K K Ni Ni Ni Ni P P P P S S S S S S S S S S S S S S S S
K K K K Ni Ni Ni Ni P P P P S S S S S S S S S S S S S S S S 0 20 - o o 0 19 o o o 0 10 o o + 0 2 o o o 0 8 o o o 0 15 o o + 0 26 o o o 1 10 o o o 1 5 o o o 1 23 o o o 1 3 o o o 1 14 o - o 1 17 o o o 1 12 o o o 1 7 o o o 1 9 o o o 2 19 o o o 2 10 o o + 2 14 o - o 2 9 o o o 2 21 o o o 2 12 o o + 3 20 - o o 3 10 o o o 3 5 o o o 3 23 o o o 3 27 o o o 3 15 o o o 3 7 o o o 3 8 o o o 4 8 o o o 4 9 o o o 5 10 o o o 6 23 o o o 6 19 o o o 7 26 o o - 7 27 o o o 7 21 o o - 7 17 o o o 8 20 - o o 8 16 o o o 9 14 o - o 9 22 o o o 10 15 o o o 10 12 o o o 11 18 o o o 11 13 o o o 12 21 o o - 12 17 o o o 13 21 o o - 13 17 o o o 15 26 o o - 15 27 o o o 17 21 o o - 18 26 o o - 18 27 o o o 19 23 o o o 24 25 o o o 26 27 o o + 