data_Ca2TaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44
_cell_length_b   9.44
_cell_length_c   9.44
_cell_angle_alpha   23.01
_cell_angle_beta   23.01
_cell_angle_gamma   23.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2TaSi
_chemical_formula_sum   'Ca2 Ta1 Si1'
_cell_volume   112.73
_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  Ca0  1  0.0  0.0  0.09  1.0
  Ca  Ca1  1  0.0  0.0  0.4  1.0
  Ta  Ta3  1  0.0  0.0  0.22  1.0
  Si  Si2  1  0.0  0.0  0.15  1.0

data_Ca2TaSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.52
_cell_length_b   3.76
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2TaSi
_chemical_formula_sum   'Ca4 Ta2 Si2'
_cell_volume   225.46
_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  0.6  1.0
  Ca  Ca1  2  -0.0  0.0  0.91  1.0
  Ta  Ta2  2  -0.0  0.0  0.78  1.0
  Si  Si3  2  -0.0  0.0  0.85  1.0

Ca Ca Ta Si
Ca Ca Ta Si 0 3 o o o 1 2 o o o 2 3 o o o 
Ca2TaSi is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2TaSi clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Si(1) atom. The Ca(1)-Si(1) bond length is 0.53 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Ta(1) atom. The Ca(2)-Ta(1) bond length is 1.68 Å. Ta(1) is bonded in a linear geometry to one Ca(2) and one Si(1) atom. The Ta(1)-Si(1) bond length is 0.70 Å. Si(1) is bonded in a linear geometry to one Ca(1) and one Ta(1) atom.