data_TlFe2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.9
_cell_length_b   8.9
_cell_length_c   8.9
_cell_angle_alpha   18.85
_cell_angle_beta   18.85
_cell_angle_gamma   18.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Rh
_chemical_formula_sum   'Tl1 Fe2 Rh1'
_cell_volume   64.33
_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
  Tl  Tl3  1  0.0  0.0  0.11  1.0
  Fe  Fe0  1  0.0  0.0  0.47  1.0
  Fe  Fe1  1  0.0  0.0  0.75  1.0
  Rh  Rh2  1  0.0  0.0  0.0  1.0

data_TlFe2Rh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   2.92
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   100.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlFe2Rh
_chemical_formula_sum   'Tl2 Fe4 Rh2'
_cell_volume   128.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tl  Tl0  2  0.0  0.0  0.89  1.0
  Fe  Fe1  2  0.0  0.0  0.25  1.0
  Fe  Fe2  2  0.0  0.0  0.53  1.0
  Rh  Rh3  2  0.0  0.0  0.0  1.0

Tl Fe Fe Rh
Tl Fe Fe Rh 0 3 o o o 0 1 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o + 
Fe2RhTl crystallizes in the monoclinic Cm space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Fe(2), six equivalent Fe(1), and one Tl(1) atom to form a mixture of distorted edge and corner-sharing FeTlFe7 hexagonal bipyramids. The Fe(1)-Fe(2) bond length is 2.49 Å. All Fe(1)-Fe(1) bond lengths are 2.92 Å. The Fe(1)-Tl(1) bond length is 3.21 Å. In the second Fe site, Fe(2) is bonded in a distorted single-bond geometry to one Fe(1) and one Rh(1) atom. The Fe(2)-Rh(1) bond length is 2.21 Å. Rh(1) is bonded in a single-bond geometry to one Fe(2) and one Tl(1) atom. The Rh(1)-Tl(1) bond length is 0.99 Å. Tl(1) is bonded in a single-bond geometry to one Fe(1) and one Rh(1) atom.