data_Ti2CoAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29
_cell_length_b   4.29
_cell_length_c   3.21
_cell_angle_alpha   91.07
_cell_angle_beta   91.07
_cell_angle_gamma   102.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoAs
_chemical_formula_sum   'Ti2 Co1 As1'
_cell_volume   57.83
_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
  Ti  Ti2  1  0.3  0.33  0.61  1.0
  Ti  Ti3  1  0.3  0.67  0.61  1.0
  Co  Co1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.69  0.0  0.0  1.0

data_Ti2CoAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.29
_cell_length_c   4.29
_cell_angle_alpha   102.47
_cell_angle_beta   91.07
_cell_angle_gamma   91.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoAs
_chemical_formula_sum   'Ti2 Co1 As1'
_cell_volume   57.83
_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
  Ti  Ti0  1  0.61  0.3  0.33  1.0
  Ti  Ti1  1  0.61  0.3  0.67  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  As  As3  1  -0.0  0.69  0.0  1.0

Ti Ti Co As
Ti Ti Co As 0 1 o o o 2 3 - o o 
Ti2CoAs crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to one Ti(2), two equivalent Co(1), and one As(1) atom. The Ti(1)-Ti(2) bond length is 1.50 Å. There is one shorter (2.13 Å) and one longer (2.53 Å) Ti(1)-Co(1) bond length. The Ti(1)-As(1) bond length is 2.72 Å. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Co(1), and two equivalent As(1) atoms. There is one shorter (2.44 Å) and one longer (2.85 Å) Ti(2)-Co(1) bond length. There is one shorter (2.29 Å) and one longer (2.79 Å) Ti(2)-As(1) bond length. Co(1) is bonded in a 1-coordinate geometry to two equivalent Ti(1), two equivalent Ti(2), and one As(1) atom. The Co(1)-As(1) bond length is 1.34 Å. As(1) is bonded in a 2-coordinate geometry to one Ti(1), two equivalent Ti(2), and one Co(1) atom.