data_K2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.8
_cell_length_b   10.8
_cell_length_c   3.59
_cell_angle_alpha   98.71
_cell_angle_beta   98.71
_cell_angle_gamma   17.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbFe
_chemical_formula_sum   'K2 Nb1 Fe1'
_cell_volume   123.31
_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  K1  1  0.95  0.0  0.09  1.0
  K  K2  1  0.86  0.0  0.46  1.0
  Nb  Nb3  1  0.41  0.0  0.77  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_K2NbFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.59
_cell_length_c   10.8
_cell_angle_alpha   98.71
_cell_angle_beta   98.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2NbFe
_chemical_formula_sum   'K2 Nb1 Fe1'
_cell_volume   123.31
_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  0.09  0.95  1.0
  K  K1  1  0.0  0.46  0.86  1.0
  Nb  Nb2  1  0.0  0.77  0.41  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

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