data_CdSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   105.68
_cell_angle_beta   105.68
_cell_angle_gamma   117.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSi2
_chemical_formula_sum   'Cd2 Si4'
_cell_volume   118.39
_cell_formula_units_Z   2
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
  Cd  Cd0  1  0.0  0.0  0.2  1.0
  Cd  Cd1  1  0.0  0.0  0.4  1.0
  Si  Si2  1  0.84  0.41  0.0  1.0
  Si  Si3  1  0.41  0.84  0.8  1.0
  Si  Si4  1  0.1  0.84  0.0  1.0
  Si  Si5  1  0.16  0.41  0.8  1.0

data_CdSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   105.68
_cell_angle_beta   105.68
_cell_angle_gamma   117.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdSi2
_chemical_formula_sum   'Cd2 Si4'
_cell_volume   118.39
_cell_formula_units_Z   2
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
  Cd  Cd0  1  0.0  0.0  0.2  1.0
  Cd  Cd1  1  0.0  0.0  0.4  1.0
  Si  Si2  1  0.1  0.84  0.0  1.0
  Si  Si3  1  0.16  0.41  0.8  1.0
  Si  Si4  1  0.41  0.84  0.8  1.0
  Si  Si5  1  0.84  0.41  0.0  1.0

Cd Cd Si Si Si Si
Cd Cd Si Si Si Si 0 1 o o o 0 4 o - o 1 5 o o o 2 3 o - - 2 4 + o o 2 5 + o - 3 5 o o o 3 4 o o + 4 5 o o - 
CdSi2 crystallizes in the triclinic P1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 2-coordinate geometry to one Cd(2), one Si(2), one Si(3), and two equivalent Si(1) atoms. The Cd(1)-Cd(2) bond length is 1.08 Å. The Cd(1)-Si(2) bond length is 2.89 Å. The Cd(1)-Si(3) bond length is 1.53 Å. There is one shorter (2.69 Å) and one longer (3.02 Å) Cd(1)-Si(1) bond length. In the second Cd site, Cd(2) is bonded in a distorted bent 120 degrees geometry to one Cd(1), one Si(1), one Si(2), and one Si(4) atom. The Cd(2)-Si(1) bond length is 2.89 Å. The Cd(2)-Si(2) bond length is 3.20 Å. The Cd(2)-Si(4) bond length is 2.22 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 6-coordinate geometry to one Cd(2), two equivalent Cd(1), one Si(2), one Si(3), and one Si(4) atom. The Si(1)-Si(2) bond length is 2.49 Å. The Si(1)-Si(3) bond length is 2.11 Å. The Si(1)-Si(4) bond length is 2.23 Å. In the second Si site, Si(2) is bonded in a 5-coordinate geometry to one Cd(1), one Cd(2), one Si(1), one Si(3), and one Si(4) atom. The Si(2)-Si(3) bond length is 2.23 Å. The Si(2)-Si(4) bond length is 2.11 Å. In the third Si site, Si(3) is bonded in a distorted single-bond geometry to one Cd(1), one Si(1), and one Si(2) atom. In the fourth Si site, Si(4) is bonded in a 3-coordinate geometry to one Cd(2), one Si(1), and one Si(2) atom.