The material structure described by Na6Ti3ZnSi2(PO6)4 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(21), one O(23), one O(3), and one O(9) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(12), one O(2), one O(22), one O(24), and one O(4) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(14), one O(19), one O(2), one O(20), one O(21), and one O(22) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(16), one O(17), one O(18), one O(23), one O(24), one O(3), and one O(4) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(14), one O(23), one O(4), one O(5), and one O(8) atom. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(2), one O(21), one O(6), and one O(9) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(15), one O(20), one O(21), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(16), one O(19), one O(2), one O(22), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(18), one O(23), one O(3), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. Zn(1) is bonded to one O(12), one O(14), one O(17), one O(24), one O(4), and one O(6) atom to form distorted ZnO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(10), one O(14), and one O(18) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. In the second Si site, Si(2) is bonded to one O(12), one O(16), one O(20), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(21), one O(22), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-37°. In the second P site, P(2) is bonded to one O(23), one O(24), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-43°. In the third P site, P(3) is bonded to one O(13), one O(17), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(19), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-43°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(3), one Ti(1), and one Si(1) atom to form distorted ONa2TiSi trigonal pyramids that share  a cornercorner with one O(11)Na2TiP trigonal pyramid and  a cornercorner with one O(10)Na2TiSi trigonal pyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(6), one Ti(2), and one P(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Ti(3), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Zn(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Na(5), one Ti(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(6), one Zn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(5), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(6), one Ti(1), and one P(3) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(6), one Ti(2), and one Si(1) atom to form distorted corner-sharing ONa2TiSi trigonal pyramids. In the eleventh O site, O(11) is bonded to one Na(1), one Na(5), one Ti(3), and one P(4) atom to form distorted corner-sharing ONa2TiP trigonal pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(5), one Zn(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a distorted linear geometry to one Na(3), one Ti(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(3), one Na(5), one Zn(1), and one Si(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Ti(1) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(4), one Na(6), one Ti(2), and one Si(2) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(4), one Zn(1), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Na(4), one Ti(3), and one Si(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(3), one Ti(2), and one P(4) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Ti(1), and one Si(2) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(6), one Ti(1), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ti(2), and one P(1) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Ti(3), and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Zn(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na6Ti3ZnSi2(PO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.873
_cell_length_b   8.897
_cell_length_c   8.900
_cell_angle_alpha   119.906
_cell_angle_beta   119.394
_cell_angle_gamma   90.362
_symmetry_Int_Tables_number   1
_cell_volume   500.488
_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
  Na  Na0  1  0.002  0.003  0.501  1.0
  Na  Na1  1  0.513  0.505  0.507  1.0
  Na  Na2  1  0.232  0.396  0.984  1.0
  Na  Na3  1  0.764  0.612  0.000  1.0
  Na  Na4  1  0.783  0.269  0.395  1.0
  Na  Na5  1  0.205  0.743  0.633  1.0
  O  O6  1  0.272  0.263  0.689  1.0
  O  O7  1  0.248  0.578  0.299  1.0
  O  O8  1  0.738  0.731  0.291  1.0
  O  O9  1  0.742  0.403  0.693  1.0
  O  O10  1  0.430  0.016  0.142  1.0
  O  O11  1  0.085  0.880  0.862  1.0
  O  O12  1  0.570  0.995  0.875  1.0
  O  O13  1  0.916  0.131  0.123  1.0
  O  O14  1  0.265  0.907  0.497  1.0
  O  O15  1  0.240  0.439  0.504  1.0
  O  O16  1  0.744  0.077  0.515  1.0
  O  O17  1  0.748  0.552  0.475  1.0
  O  O18  1  0.407  0.791  0.279  1.0
  O  O19  1  0.071  0.474  0.700  1.0
  O  O20  1  0.589  0.185  0.711  1.0
  O  O21  1  0.930  0.503  0.288  1.0
  O  O22  1  0.063  0.713  0.100  1.0
  O  O23  1  0.430  0.639  0.923  1.0
  O  O24  1  0.934  0.289  0.916  1.0
  O  O25  1  0.571  0.369  0.062  1.0
  O  O26  1  0.270  0.073  0.852  1.0
  O  O27  1  0.244  0.231  0.157  1.0
  O  O28  1  0.747  0.958  0.175  1.0
  O  O29  1  0.751  0.776  0.851  1.0
  P  P30  1  0.255  0.047  0.007  1.0
  P  P31  1  0.744  0.959  0.997  1.0
  P  P32  1  0.241  0.751  0.291  1.0
  P  P33  1  0.754  0.239  0.708  1.0
  Si  Si34  1  0.250  0.451  0.701  1.0
  Si  Si35  1  0.747  0.546  0.292  1.0
  Ti  Ti36  1  0.442  0.152  0.795  1.0
  Ti  Ti37  1  0.066  0.353  0.215  1.0
  Ti  Ti38  1  0.557  0.847  0.204  1.0
  Zn  Zn39  1  0.942  0.653  0.792  1.0
[/CIF]
.
The material structure described by Na6Ti3ZnSi2(PO6)4 crystallizes in the triclinic P1 space group. There are six inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(21), one O(23), one O(3), and one O(9) atom. In the second Na site, Na(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(12), one O(2), one O(22), one O(24), and one O(4) atom. In the third Na site, Na(3) is bonded in a 8-coordinate geometry to one O(1), one O(13), one O(14), one O(19), one O(2), one O(20), one O(21), and one O(22) atom. In the fourth Na site, Na(4) is bonded in a 7-coordinate geometry to one O(16), one O(17), one O(18), one O(23), one O(24), one O(3), and one O(4) atom. In the fifth Na site, Na(5) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(14), one O(23), one O(4), one O(5), and one O(8) atom. In the sixth Na site, Na(6) is bonded in a 5-coordinate geometry to one O(10), one O(16), one O(2), one O(21), one O(6), and one O(9) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(15), one O(20), one O(21), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(16), one O(19), one O(2), one O(22), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(11), one O(13), one O(18), one O(23), one O(3), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. Zn(1) is bonded to one O(12), one O(14), one O(17), one O(24), one O(4), and one O(6) atom to form distorted ZnO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(10), one O(14), and one O(18) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-39°. In the second Si site, Si(2) is bonded to one O(12), one O(16), one O(20), and one O(3) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-43°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(21), one O(22), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-37°. In the second P site, P(2) is bonded to one O(23), one O(24), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-43°. In the third P site, P(3) is bonded to one O(13), one O(17), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(19), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, and  a cornercorner with one Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-43°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(3), one Ti(1), and one Si(1) atom to form distorted ONa2TiSi trigonal pyramids that share  a cornercorner with one O(11)Na2TiP trigonal pyramid and  a cornercorner with one O(10)Na2TiSi trigonal pyramid. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), one Na(3), one Na(6), one Ti(2), and one P(3) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(4), one Ti(3), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(2), one Na(4), one Na(5), one Zn(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Na(5), one Ti(3), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Na(6), one Zn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(5), one Ti(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(6), one Ti(1), and one P(3) atom. In the tenth O site, O(10) is bonded to one Na(2), one Na(6), one Ti(2), and one Si(1) atom to form distorted corner-sharing ONa2TiSi trigonal pyramids. In the eleventh O site, O(11) is bonded to one Na(1), one Na(5), one Ti(3), and one P(4) atom to form distorted corner-sharing ONa2TiP trigonal pyramids. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(2), one Na(5), one Zn(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a distorted linear geometry to one Na(3), one Ti(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(3), one Na(5), one Zn(1), and one Si(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Ti(1) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(4), one Na(6), one Ti(2), and one Si(2) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Na(4), one Zn(1), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Na(4), one Ti(3), and one Si(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Na(3), one Ti(2), and one P(4) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Na(3), one Ti(1), and one Si(2) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(1), one Na(3), one Na(6), one Ti(1), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(3), one Ti(2), and one P(1) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Na(1), one Na(4), one Na(5), one Ti(3), and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted rectangular see-saw-like geometry to one Na(2), one Na(4), one Zn(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na6Ti3ZnSi2(PO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.873
_cell_length_b   8.897
_cell_length_c   8.900
_cell_angle_alpha   119.906
_cell_angle_beta   119.394
_cell_angle_gamma   90.362
_symmetry_Int_Tables_number   1
_cell_volume   500.488
_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
  Na  Na0  1  0.002  0.003  0.501  1.0
  Na  Na1  1  0.513  0.505  0.507  1.0
  Na  Na2  1  0.232  0.396  0.984  1.0
  Na  Na3  1  0.764  0.612  0.000  1.0
  Na  Na4  1  0.783  0.269  0.395  1.0
  Na  Na5  1  0.205  0.743  0.633  1.0
  O  O6  1  0.272  0.263  0.689  1.0
  O  O7  1  0.248  0.578  0.299  1.0
  O  O8  1  0.738  0.731  0.291  1.0
  O  O9  1  0.742  0.403  0.693  1.0
  O  O10  1  0.430  0.016  0.142  1.0
  O  O11  1  0.085  0.880  0.862  1.0
  O  O12  1  0.570  0.995  0.875  1.0
  O  O13  1  0.916  0.131  0.123  1.0
  O  O14  1  0.265  0.907  0.497  1.0
  O  O15  1  0.240  0.439  0.504  1.0
  O  O16  1  0.744  0.077  0.515  1.0
  O  O17  1  0.748  0.552  0.475  1.0
  O  O18  1  0.407  0.791  0.279  1.0
  O  O19  1  0.071  0.474  0.700  1.0
  O  O20  1  0.589  0.185  0.711  1.0
  O  O21  1  0.930  0.503  0.288  1.0
  O  O22  1  0.063  0.713  0.100  1.0
  O  O23  1  0.430  0.639  0.923  1.0
  O  O24  1  0.934  0.289  0.916  1.0
  O  O25  1  0.571  0.369  0.062  1.0
  O  O26  1  0.270  0.073  0.852  1.0
  O  O27  1  0.244  0.231  0.157  1.0
  O  O28  1  0.747  0.958  0.175  1.0
  O  O29  1  0.751  0.776  0.851  1.0
  P  P30  1  0.255  0.047  0.007  1.0
  P  P31  1  0.744  0.959  0.997  1.0
  P  P32  1  0.241  0.751  0.291  1.0
  P  P33  1  0.754  0.239  0.708  1.0
  Si  Si34  1  0.250  0.451  0.701  1.0
  Si  Si35  1  0.747  0.546  0.292  1.0
  Ti  Ti36  1  0.442  0.152  0.795  1.0
  Ti  Ti37  1  0.066  0.353  0.215  1.0
  Ti  Ti38  1  0.557  0.847  0.204  1.0
  Zn  Zn39  1  0.942  0.653  0.792  1.0
[/CIF]
.