data_Ca4TlFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4TlFe
_chemical_formula_sum   'Ca4 Tl1 Fe1'
_cell_volume   182.4
_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
  Ca  Ca0  1  0.37  0.37  0.63  1.0
  Ca  Ca1  1  0.37  0.63  0.37  1.0
  Ca  Ca2  1  0.63  0.37  0.37  1.0
  Ca  Ca3  1  0.63  0.63  0.63  1.0
  Tl  Tl5  1  0.25  0.25  0.25  1.0
  Fe  Fe4  1  0.0  0.0  0.0  1.0

data_Ca4TlFe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   15.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca4TlFe
_chemical_formula_sum   'Ca12 Tl3 Fe3'
_cell_volume   547.19
_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  9  0.08  0.17  0.54  1.0
  Ca  Ca1  3  0.0  0.0  0.37  1.0
  Tl  Tl2  3  0.0  0.0  0.75  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Ca Ca Ca Ca Tl Fe
Ca4FeTl crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to one Ca(2), two equivalent Ca(1), one Fe(1), and two equivalent Tl(1) atoms. The Ca(1)-Ca(2) bond length is 2.80 Å. Both Ca(1)-Ca(1) bond lengths are 1.62 Å. The Ca(1)-Fe(1) bond length is 3.37 Å. There is one shorter (3.36 Å) and one longer (3.38 Å) Ca(1)-Tl(1) bond length. In the second Ca site, Ca(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Fe(1), and three equivalent Tl(1) atoms. All Ca(2)-Fe(1) bond lengths are 3.72 Å. All Ca(2)-Tl(1) bond lengths are 3.74 Å. Fe(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Ca(2) atoms. Tl(1) is bonded in a 9-coordinate geometry to three equivalent Ca(2) and six equivalent Ca(1) atoms.