data_ZrTi2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19
_cell_length_b   9.19
_cell_length_c   9.19
_cell_angle_alpha   19.08
_cell_angle_beta   19.08
_cell_angle_gamma   19.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Si
_chemical_formula_sum   'Zr1 Ti2 Si1'
_cell_volume   72.38
_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
  Zr  Zr3  1  0.0  0.0  0.53  1.0
  Ti  Ti1  1  0.0  0.0  0.97  1.0
  Ti  Ti2  1  0.0  0.0  0.09  1.0
  Si  Si0  1  0.0  0.0  0.0  1.0

data_ZrTi2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   3.04
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTi2Si
_chemical_formula_sum   'Zr2 Ti4 Si2'
_cell_volume   144.76
_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
  Zr  Zr0  2  -0.0  0.0  0.47  1.0
  Ti  Ti1  2  -0.0  0.0  0.03  1.0
  Ti  Ti2  2  -0.0  0.0  0.91  1.0
  Si  Si3  2  -0.0  0.0  0.0  1.0

Zr Ti Ti Si
Zr Ti Ti Si 0 0 o + - 0 0 + - o 0 0 + o - 1 3 o o + 2 3 o o o 
ZrTi2Si crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six Zr(1,1); one Ti(1); and one Ti(2) atom to form a mixture of edge and corner-sharing ZrZr6Ti2 hexagonal bipyramids. All Zr(1)-Zr(1,1) bond lengths are 3.04 Å. The Zr(1)-Ti(1) bond length is 4.04 Å. The Zr(1)-Ti(2) bond length is 4.04 Å. In the second Zr site, Zr(1) is bonded to six Zr(1,1); one Ti(1); and one Ti(2) atom to form a mixture of edge and corner-sharing ZrZr6Ti2 hexagonal bipyramids. Both Zr(1)-Zr(1) bond lengths are 3.04 Å. The Zr(1)-Ti(1) bond length is 4.04 Å. The Zr(1)-Ti(2) bond length is 4.04 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a single-bond geometry to one Zr(1) and one Si(1) atom. The Ti(1)-Si(1) bond length is 0.32 Å. In the second Ti site, Ti(2) is bonded in a single-bond geometry to one Zr(1) and one Si(1) atom. The Ti(2)-Si(1) bond length is 0.79 Å. Si(1) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom.