data_SrCaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaFe
_chemical_formula_sum   'Sr1 Ca1 Fe1'
_cell_volume   103.21
_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
  Sr  Sr2  1  0.72  0.72  0.72  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.58  0.58  0.58  1.0

data_SrCaFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrCaFe
_chemical_formula_sum   'Sr3 Ca3 Fe3'
_cell_volume   309.63
_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
  Sr  Sr0  3  0.0  0.0  0.28  1.0
  Ca  Ca1  3  0.0  0.0  0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.42  1.0

Sr Ca Fe
Sr Ca Fe 0 2 o o o 0 1 + + + 0 1 + + o 0 1 + o + 0 1 o + + 1 2 - - o 1 2 - o - 1 2 o - - 
SrCaFe is half-Heusler structured and crystallizes in the trigonal R3m space group. Sr(1) is bonded in a single-bond geometry to four equivalent Ca(1) and one Fe(1) atom. There are three shorter (3.13 Å) and one longer (3.57 Å) Sr(1)-Ca(1) bond length. The Sr(1)-Fe(1) bond length is 1.79 Å. Ca(1) is bonded in a 7-coordinate geometry to four equivalent Sr(1) and three equivalent Fe(1) atoms. All Ca(1)-Fe(1) bond lengths are 3.22 Å. Fe(1) is bonded in a single-bond geometry to one Sr(1) and three equivalent Ca(1) atoms.