data_KNb2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   4.01
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   95.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KNb2Fe
_chemical_formula_sum   'K1 Nb2 Fe1'
_cell_volume   95.87
_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  0.96  0.0  0.83  1.0
  Nb  Nb2  1  0.86  0.0  0.84  1.0
  Nb  Nb3  1  0.35  0.0  0.26  1.0
  Fe  Fe0  1  0.78  0.0  0.02  1.0

data_KNb2Fe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.01
_cell_length_b   4.01
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   95.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KNb2Fe
_chemical_formula_sum   'K1 Nb2 Fe1'
_cell_volume   95.87
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.96  0.0  0.83  1.0
  Nb  Nb1  1  0.35  0.0  0.26  1.0
  Nb  Nb2  1  0.86  0.0  0.84  1.0
  Fe  Fe3  1  0.78  0.0  0.02  1.0

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