data_TlCoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCoAs2
_chemical_formula_sum   'Tl1 Co1 As2'
_cell_volume   81.44
_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  0.62  0.62  0.56  1.0
  Co  Co2  1  0.0  0.0  0.05  1.0
  As  As0  1  0.0  0.0  0.61  1.0
  As  As1  1  0.62  0.62  0.39  1.0

data_TlCoAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   7.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCoAs2
_chemical_formula_sum   'Tl2 Co2 As4'
_cell_volume   162.88
_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  0.12  0.5  0.56  1.0
  Co  Co1  2  0.0  0.0  0.05  1.0
  As  As2  2  0.0  0.0  0.61  1.0
  As  As3  2  0.12  0.5  0.39  1.0

Tl Co As As
CoTlAs2 crystallizes in the monoclinic Cm space group. Co(1) is bonded in a 6-coordinate geometry to four equivalent Co(1), one As(1), and one As(2) atom. All Co(1)-Co(1) bond lengths are 3.24 Å. The Co(1)-As(1) bond length is 3.38 Å. The Co(1)-As(2) bond length is 3.17 Å. Tl(1) is bonded in a 1-coordinate geometry to one As(1) and one As(2) atom. The Tl(1)-As(1) bond length is 1.78 Å. The Tl(1)-As(2) bond length is 1.29 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 1-coordinate geometry to one Co(1) and one Tl(1) atom. In the second As site, As(2) is bonded in a single-bond geometry to one Co(1) and one Tl(1) atom.