data_CaNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbFe2
_chemical_formula_sum   'Ca1 Nb1 Fe2'
_cell_volume   62.18
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.14  0.14  0.14  1.0
  Fe  Fe1  1  0.57  0.57  0.57  1.0
  Fe  Fe2  1  0.72  0.72  0.72  1.0

data_CaNbFe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   10.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNbFe2
_chemical_formula_sum   'Ca3 Nb3 Fe6'
_cell_volume   186.54
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  Nb  Nb1  3  0.0  0.0  0.86  1.0
  Fe  Fe2  3  0.0  0.0  0.28  1.0
  Fe  Fe3  3  0.0  0.0  0.43  1.0

Ca Nb Fe Fe
Ca Nb Fe Fe 0 1 o o o 2 3 o o o 
CaNbFe2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a single-bond geometry to one Nb(1), three equivalent Fe(1), and four equivalent Fe(2) atoms. The Ca(1)-Nb(1) bond length is 1.57 Å. All Ca(1)-Fe(1) bond lengths are 2.77 Å. There are three shorter (2.62 Å) and one longer (3.09 Å) Ca(1)-Fe(2) bond length. Nb(1) is bonded in a single-bond geometry to one Ca(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. All Nb(1)-Fe(1) bond lengths are 2.77 Å. All Nb(1)-Fe(2) bond lengths are 2.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), three equivalent Nb(1), and one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.57 Å. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to four equivalent Ca(1), three equivalent Nb(1), and one Fe(1) atom.