data_KZn2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   6.48
_cell_angle_alpha   107.67
_cell_angle_beta   107.67
_cell_angle_gamma   59.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZn2Ni
_chemical_formula_sum   'K1 Zn2 Ni1'
_cell_volume   96.85
_cell_formula_units_Z   1
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  0.63  0.0  0.98  1.0
  Zn  Zn2  1  0.99  0.0  0.17  1.0
  Zn  Zn3  1  0.21  0.0  0.79  1.0
  Ni  Ni1  1  0.97  0.0  0.16  1.0

data_KZn2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.3
_cell_length_c   6.48
_cell_angle_alpha   107.67
_cell_angle_beta   90.0
_cell_angle_gamma   119.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZn2Ni
_chemical_formula_sum   'K1 Zn2 Ni1'
_cell_volume   96.85
_cell_formula_units_Z   1
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  0.37  0.02  1.0
  Zn  Zn1  1  0.0  0.01  0.83  1.0
  Zn  Zn2  1  0.0  0.79  0.21  1.0
  Ni  Ni3  1  0.0  0.03  0.84  1.0

K Zn Zn Ni
K Zn Zn Ni 0 2 o o o 0 3 o o + 0 1 o o + 1 3 o o o 