data_TlFe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFe2Os
_chemical_formula_sum   'Tl1 Fe2 Os1'
_cell_volume   61.07
_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  0.49  0.49  0.22  1.0
  Fe  Fe0  1  0.0  0.0  0.35  1.0
  Fe  Fe1  1  0.49  0.49  0.67  1.0
  Os  Os2  1  0.0  0.0  0.06  1.0

data_TlFe2Os
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   TlFe2Os
_chemical_formula_sum   'Tl1 Fe2 Os1'
_cell_volume   61.07
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  1  0.0  0.0  0.22  1.0
  Fe  Fe1  1  0.0  0.0  0.67  1.0
  Fe  Fe2  1  0.5  0.5  0.35  1.0
  Os  Os3  1  0.5  0.5  0.06  1.0

Tl Fe Fe Os
Tl Fe Fe Os 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o o o 1 3 o o o 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 2 2 + o o 2 2 o + o 
OsFe2Tl crystallizes in the monoclinic Cm space group. Os(1) is bonded in a 5-coordinate geometry to one Fe(1), four equivalent Fe(2), and four equivalent Tl(1) atoms. The Os(1)-Fe(1) bond length is 2.02 Å. There are a spread of Os(1)-Fe(2) bond distances ranging from 3.37-3.42 Å. There are a spread of Os(1)-Tl(1) bond distances ranging from 2.36-2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Os(1), four equivalent Fe(2), and four equivalent Tl(1) atoms. There are a spread of Fe(1)-Fe(2) bond distances ranging from 3.01-3.06 Å. There are a spread of Fe(1)-Tl(1) bond distances ranging from 2.26-2.32 Å. In the second Fe site, Fe(2) is bonded in a 13-coordinate geometry to four equivalent Os(1), four equivalent Fe(1), four equivalent Fe(2), and one Tl(1) atom. All Fe(2)-Fe(2) bond lengths are 2.98 Å. The Fe(2)-Tl(1) bond length is 3.08 Å. Tl(1) is bonded in a distorted body-centered cubic geometry to four equivalent Os(1), one Fe(2), and four equivalent Fe(1) atoms.