data_SrCaTlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaTlFe
_chemical_formula_sum   'Sr1 Ca1 Tl1 Fe1'
_cell_volume   100.4
_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  0.84  0.84  0.84  1.0
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.69  0.69  0.69  1.0
  Fe  Fe1  1  0.53  0.53  0.53  1.0

data_SrCaTlFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   12.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   SrCaTlFe
_chemical_formula_sum   'Sr3 Ca3 Tl3 Fe3'
_cell_volume   301.2
_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  0.16  1.0
  Ca  Ca1  3  0.0  0.0  -0.0  1.0
  Tl  Tl2  3  0.0  0.0  0.31  1.0
  Fe  Fe3  3  0.0  0.0  0.47  1.0

Sr Ca Tl Fe
SrCaFeTl crystallizes in the trigonal R3m space group. Sr(1) is bonded to one Ca(1), three equivalent Fe(1), and one Tl(1) atom to form distorted SrCaTlFe3 trigonal bipyramids that share corners with six equivalent Sr(1)CaTlFe3 trigonal bipyramids,  a cornercorner with one Fe(1)Sr3Tl trigonal pyramid, corners with three equivalent Ca(1)SrTl3 trigonal pyramids, and edges with three equivalent Tl(1)SrCa3Fe trigonal bipyramids. The Sr(1)-Ca(1) bond length is 1.99 Å. All Sr(1)-Fe(1) bond lengths are 3.03 Å. The Sr(1)-Tl(1) bond length is 1.99 Å. Ca(1) is bonded to one Sr(1) and three equivalent Tl(1) atoms to form CaSrTl3 trigonal pyramids that share  a cornercorner with one Tl(1)SrCa3Fe trigonal bipyramid, corners with three equivalent Sr(1)CaTlFe3 trigonal bipyramids, corners with six equivalent Ca(1)SrTl3 trigonal pyramids, and edges with three equivalent Fe(1)Sr3Tl trigonal pyramids. All Ca(1)-Tl(1) bond lengths are 3.03 Å. Fe(1) is bonded to three equivalent Sr(1) and one Tl(1) atom to form distorted FeSr3Tl trigonal pyramids that share  a cornercorner with one Sr(1)CaTlFe3 trigonal bipyramid, corners with three equivalent Tl(1)SrCa3Fe trigonal bipyramids, corners with six equivalent Fe(1)Sr3Tl trigonal pyramids, and edges with three equivalent Ca(1)SrTl3 trigonal pyramids. The Fe(1)-Tl(1) bond length is 1.99 Å. Tl(1) is bonded to one Sr(1), three equivalent Ca(1), and one Fe(1) atom to form distorted TlSrCa3Fe trigonal bipyramids that share corners with six equivalent Tl(1)SrCa3Fe trigonal bipyramids,  a cornercorner with one Ca(1)SrTl3 trigonal pyramid, corners with three equivalent Fe(1)Sr3Tl trigonal pyramids, and edges with three equivalent Sr(1)CaTlFe3 trigonal bipyramids.