data_KBaNbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaNbFe
_chemical_formula_sum   'K1 Ba1 Nb1 Fe1'
_cell_volume   99.31
_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  K2  1  0.0  0.0  0.0  1.0
  Ba  Ba0  1  0.51  0.51  0.51  1.0
  Nb  Nb3  1  0.84  0.84  0.84  1.0
  Fe  Fe1  1  0.68  0.68  0.68  1.0

data_KBaNbFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   KBaNbFe
_chemical_formula_sum   'K3 Ba3 Nb3 Fe3'
_cell_volume   297.93
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Ba  Ba1  3  0.0  0.0  0.49  1.0
  Nb  Nb2  3  0.0  0.0  0.16  1.0
  Fe  Fe3  3  0.0  0.0  0.32  1.0

K Ba Nb Fe
KBaNbFe crystallizes in the trigonal R3m space group. K(1) is bonded to one Nb(1) and three equivalent Fe(1) atoms to form distorted KNbFe3 trigonal pyramids that share  a cornercorner with one Fe(1)K3BaNb trigonal bipyramid, corners with three equivalent Nb(1)KBa3Fe trigonal bipyramids, and corners with six equivalent K(1)NbFe3 trigonal pyramids. The K(1)-Nb(1) bond length is 2.07 Å. All K(1)-Fe(1) bond lengths are 3.00 Å. Ba(1) is bonded in a distorted single-bond geometry to three equivalent Nb(1) and one Fe(1) atom. All Ba(1)-Nb(1) bond lengths are 3.00 Å. The Ba(1)-Fe(1) bond length is 2.07 Å. Nb(1) is bonded to one K(1), three equivalent Ba(1), and one Fe(1) atom to form distorted NbKBa3Fe trigonal bipyramids that share corners with six equivalent Nb(1)KBa3Fe trigonal bipyramids, corners with three equivalent K(1)NbFe3 trigonal pyramids, and edges with three equivalent Fe(1)K3BaNb trigonal bipyramids. The Nb(1)-Fe(1) bond length is 2.07 Å. Fe(1) is bonded to three equivalent K(1), one Ba(1), and one Nb(1) atom to form distorted FeK3BaNb trigonal bipyramids that share corners with six equivalent Fe(1)K3BaNb trigonal bipyramids,  a cornercorner with one K(1)NbFe3 trigonal pyramid, and edges with three equivalent Nb(1)KBa3Fe trigonal bipyramids.