data_CaFe4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe4Sn
_chemical_formula_sum   'Ca1 Fe4 Sn1'
_cell_volume   85.12
_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  0.36  0.36  0.63  1.0
  Fe  Fe2  1  0.36  0.63  0.36  1.0
  Fe  Fe3  1  0.63  0.36  0.36  1.0
  Fe  Fe4  1  0.63  0.63  0.63  1.0
  Sn  Sn5  1  0.24  0.24  0.24  1.0

data_CaFe4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   12.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaFe4Sn
_chemical_formula_sum   'Ca3 Fe12 Sn3'
_cell_volume   255.37
_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  9  0.09  0.18  0.55  1.0
  Fe  Fe2  3  0.0  0.0  0.37  1.0
  Sn  Sn3  3  0.0  0.0  0.76  1.0

Ca Fe Fe Fe Fe Sn
CaFe4Sn crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 10-coordinate geometry to three equivalent Fe(1), three equivalent Fe(2), and four equivalent Sn(1) atoms. All Ca(1)-Fe(1) bond lengths are 2.50 Å. All Ca(1)-Fe(2) bond lengths are 2.89 Å. There is one shorter (2.87 Å) and three longer (3.08 Å) Ca(1)-Sn(1) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent Fe(1), and two equivalent Sn(1) atoms. Both Fe(1)-Fe(1) bond lengths are 1.32 Å. There is one shorter (2.57 Å) and one longer (2.65 Å) Fe(1)-Sn(1) bond length. In the second Fe site, Fe(2) is bonded in a 3-coordinate geometry to three equivalent Ca(1) and three equivalent Sn(1) atoms. All Fe(2)-Sn(1) bond lengths are 2.93 Å. Sn(1) is bonded in a 13-coordinate geometry to four equivalent Ca(1), three equivalent Fe(2), and six equivalent Fe(1) atoms.