data_TiCoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   7.99
_cell_angle_alpha   21.52
_cell_angle_beta   21.52
_cell_angle_gamma   21.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoAs2
_chemical_formula_sum   'Ti1 Co1 As2'
_cell_volume   60.21
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.71  1.0
  As  As0  1  0.0  0.0  0.73  1.0
  As  As1  1  0.0  0.0  0.69  1.0

data_TiCoAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.98
_cell_length_c   7.99
_cell_angle_alpha   90.0
_cell_angle_beta   102.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCoAs2
_chemical_formula_sum   'Ti2 Co2 As4'
_cell_volume   120.41
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.0  0.29  1.0
  As  As2  2  0.0  0.0  0.27  1.0
  As  As3  2  0.0  0.0  0.31  1.0

Ti Co As As
TiCoAs2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two TiCoAs2 clusters. Ti(1) is bonded in a single-bond geometry to one As(1) atom. The Ti(1)-As(1) bond length is 2.15 Å. Co(1) is bonded in a linear geometry to one As(1) and one As(2) atom. The Co(1)-As(1) bond length is 0.18 Å. The Co(1)-As(2) bond length is 0.18 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one Ti(1) and one Co(1) atom. In the second As site, As(2) is bonded in a single-bond geometry to one Co(1) atom.