data_TlCr2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCr2B
_chemical_formula_sum   'Tl1 Cr2 B1'
_cell_volume   54.06
_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  0.36  1.0
  Cr  Cr1  1  0.42  0.42  0.03  1.0
  Cr  Cr2  1  0.42  0.42  0.69  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TlCr2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCr2B
_chemical_formula_sum   'Tl2 Cr4 B2'
_cell_volume   108.11
_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  0.36  1.0
  Cr  Cr1  2  0.42  0.0  0.03  1.0
  Cr  Cr2  2  0.42  0.0  0.69  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Tl Cr Cr B
Tl Cr Cr B 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 0 + o o 0 0 o + o 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 2 o o - 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 2 2 + o o 2 2 o + o 
Cr2TlB crystallizes in the monoclinic Cm space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 4-coordinate geometry to one Cr(2) and four equivalent B(1) atoms. The Cr(1)-Cr(2) bond length is 2.24 Å. There are a spread of Cr(1)-B(1) bond distances ranging from 1.69-2.34 Å. In the second Cr site, Cr(2) is bonded in a 12-coordinate geometry to one Cr(1), four equivalent Cr(2), four equivalent Tl(1), and three equivalent B(1) atoms. All Cr(2)-Cr(2) bond lengths are 2.84 Å. There are a spread of Cr(2)-Tl(1) bond distances ranging from 2.80-3.24 Å. There is one shorter (2.66 Å) and two longer (2.89 Å) Cr(2)-B(1) bond lengths. Tl(1) is bonded in a distorted single-bond geometry to four equivalent Cr(2) and one B(1) atom. The Tl(1)-B(1) bond length is 2.42 Å. B(1) is bonded in a 5-coordinate geometry to three equivalent Cr(2), four equivalent Cr(1), and one Tl(1) atom.