data_CaTi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTi2As
_chemical_formula_sum   'Ca1 Ti2 As1'
_cell_volume   83.48
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.74  0.74  0.25  1.0
  Ti  Ti3  1  0.74  0.74  0.6  1.0
  As  As0  1  0.0  0.0  0.43  1.0

data_CaTi2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTi2As
_chemical_formula_sum   'Ca2 Ti4 As2'
_cell_volume   166.95
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.24  0.5  0.25  1.0
  Ti  Ti2  2  0.24  0.5  0.6  1.0
  As  As3  2  0.0  0.0  0.43  1.0

Ca Ti Ti As
CaTi2As crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CaTi2As clusters. Ca(1) is bonded in a 1-coordinate geometry to one Ti(1) atom. The Ca(1)-Ti(1) bond length is 2.15 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Ca(1) and one As(1) atom. The Ti(1)-As(1) bond length is 1.74 Å. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to one As(1) atom. The Ti(2)-As(1) bond length is 1.74 Å. As(1) is bonded in an L-shaped geometry to one Ti(1) and one Ti(2) atom.