data_TlFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeCu2
_chemical_formula_sum   'Tl1 Fe1 Cu2'
_cell_volume   61.58
_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  0.5  0.5  0.16  1.0
  Fe  Fe2  1  0.0  0.0  0.1  1.0
  Cu  Cu0  1  0.0  0.0  0.35  1.0
  Cu  Cu1  1  0.5  0.5  0.7  1.0

data_TlFeCu2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   TlFeCu2
_chemical_formula_sum   'Tl1 Fe1 Cu2'
_cell_volume   61.58
_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  0.16  1.0
  Fe  Fe1  1  0.5  0.5  0.1  1.0
  Cu  Cu2  1  0.0  0.0  0.7  1.0
  Cu  Cu3  1  0.5  0.5  0.35  1.0

Tl Fe Cu Cu
FeCu2Tl crystallizes in the monoclinic Cm space group. Fe(1) is bonded to one Cu(1), four equivalent Cu(2), and four equivalent Tl(1) atoms to form a mixture of distorted edge and face-sharing FeTl4Cu5 square pyramids. The Fe(1)-Cu(1) bond length is 1.71 Å. There are a spread of Fe(1)-Cu(2) bond distances ranging from 3.46-3.48 Å. There are a spread of Fe(1)-Tl(1) bond distances ranging from 2.15-2.18 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one Fe(1), four equivalent Cu(2), and four equivalent Tl(1) atoms. There is one shorter (3.20 Å) and three longer (3.21 Å) Cu(1)-Cu(2) bond lengths. There are a spread of Cu(1)-Tl(1) bond distances ranging from 2.45-2.47 Å. In the second Cu site, Cu(2) is bonded in a 13-coordinate geometry to four equivalent Fe(1), four equivalent Cu(1), four equivalent Cu(2), and one Tl(1) atom. All Cu(2)-Cu(2) bond lengths are 2.99 Å. The Cu(2)-Tl(1) bond length is 3.20 Å. Tl(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1), one Cu(2), and four equivalent Cu(1) atoms.