data_KFe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   137.02
_cell_angle_beta   137.02
_cell_angle_gamma   62.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KFe2Ni
_chemical_formula_sum   'K1 Fe2 Ni1'
_cell_volume   65.54
_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  K2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.91  0.23  1.0
  Fe  Fe1  1  0.91  0.0  0.23  1.0
  Ni  Ni3  1  0.0  0.0  0.47  1.0

data_KFe2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   121.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KFe2Ni
_chemical_formula_sum   'K2 Fe4 Ni2'
_cell_volume   131.08
_cell_formula_units_Z   2
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  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.22  0.46  0.68  1.0
  Ni  Ni2  2  0.03  0.5  0.53  1.0

K Fe Fe Ni
K Fe Fe Ni 0 2 - o o 0 1 o - o 1 2 - + o 1 3 o + o 2 3 + o o 