data_TlFeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   3.15
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlFeNi2
_chemical_formula_sum   'Tl1 Fe1 Ni2'
_cell_volume   54.83
_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  0.48  0.57  0.91  1.0
  Fe  Fe0  1  0.0  0.0  0.7  1.0
  Ni  Ni1  1  0.48  0.57  0.82  1.0
  Ni  Ni2  1  0.0  0.0  0.25  1.0

data_TlFeNi2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.15
_cell_length_b   2.97
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlFeNi2
_chemical_formula_sum   'Tl1 Fe1 Ni2'
_cell_volume   54.83
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Tl0  1  0.57  0.5  0.91  1.0
  Fe  Fe1  1  0.0  0.0  0.7  1.0
  Ni  Ni2  1  0.0  0.0  0.25  1.0
  Ni  Ni3  1  0.57  0.5  0.82  1.0

Tl Fe Ni Ni
FeNi2Tl crystallizes in the triclinic P1 space group. Fe(1) is bonded in a 5-coordinate geometry to two equivalent Ni(2) and four equivalent Ni(1) atoms. There is one shorter (2.65 Å) and one longer (3.21 Å) Fe(1)-Ni(2) bond length. There are a spread of Fe(1)-Ni(1) bond distances ranging from 2.08-2.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to four equivalent Fe(1) and one Tl(1) atom. The Ni(1)-Tl(1) bond length is 0.54 Å. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to two equivalent Fe(1), four equivalent Ni(2), and four equivalent Tl(1) atoms. There are two shorter (2.97 Å) and two longer (3.15 Å) Ni(2)-Ni(2) bond lengths. There are a spread of Ni(2)-Tl(1) bond distances ranging from 2.80-3.09 Å. Tl(1) is bonded in a single-bond geometry to one Ni(1) and four equivalent Ni(2) atoms.