data_CaFeSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeSb4
_chemical_formula_sum   'Ca1 Fe1 Sb4'
_cell_volume   170.31
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.2  0.2  0.2  1.0
  Sb  Sb2  1  0.49  0.31  0.31  1.0
  Sb  Sb3  1  0.31  0.31  0.49  1.0
  Sb  Sb4  1  0.31  0.49  0.31  1.0
  Sb  Sb5  1  0.49  0.49  0.49  1.0

data_CaFeSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaFeSb4
_chemical_formula_sum   'Ca3 Fe3 Sb12'
_cell_volume   510.94
_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
  Fe  Fe1  3  0.0  0.0  0.8  1.0
  Sb  Sb2  9  0.06  0.12  0.63  1.0
  Sb  Sb3  3  0.0  0.0  0.51  1.0

Ca Fe Sb Sb Sb Sb
CaFeSb4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a trigonal pyramidal geometry to one Fe(1) and three equivalent Sb(1) atoms. The Ca(1)-Fe(1) bond length is 3.04 Å. All Ca(1)-Sb(1) bond lengths are 2.99 Å. Fe(1) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Sb(1) atoms. All Fe(1)-Sb(1) bond lengths are 2.66 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 3-coordinate geometry to three equivalent Sb(1) atoms. All Sb(2)-Sb(1) bond lengths are 1.95 Å. In the second Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Ca(1), one Fe(1), one Sb(2), and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 1.13 Å.