The material described by Zr2(TiSn)3 crystallizes in the hexagonal P6_3/mcm space group. Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to five equivalent Sn(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Zr2(TiSn)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.706
_cell_length_b   8.338
_cell_length_c   8.338
_cell_angle_alpha   59.971
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.495
_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
  Zr  Zr0  1  0.500  0.333  0.333  1.0
  Zr  Zr1  1  0.500  0.667  0.667  1.0
  Zr  Zr2  1  1.000  0.667  0.667  1.0
  Zr  Zr3  1  1.000  0.333  0.333  1.0
  Ti  Ti4  1  0.750  0.260  0.740  1.0
  Ti  Ti5  1  0.750  0.740  1.000  1.0
  Ti  Ti6  1  0.750  0.000  0.260  1.0
  Ti  Ti7  1  0.250  0.740  0.260  1.0
  Ti  Ti8  1  0.250  0.260  0.000  1.0
  Ti  Ti9  1  0.250  1.000  0.740  1.0
  Sn  Sn10  1  0.750  0.624  0.376  1.0
  Sn  Sn11  1  0.750  0.376  1.000  1.0
  Sn  Sn12  1  0.750  0.000  0.624  1.0
  Sn  Sn13  1  0.250  0.376  0.624  1.0
  Sn  Sn14  1  0.250  0.624  0.000  1.0
  Sn  Sn15  1  0.250  1.000  0.376  1.0
[/CIF]
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The material described by Zr2(TiSn)3 crystallizes in the hexagonal P6_3/mcm space group. Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to five equivalent Sn(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Zr2(TiSn)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.706
_cell_length_b   8.338
_cell_length_c   8.338
_cell_angle_alpha   59.971
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   343.495
_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
  Zr  Zr0  1  0.500  0.333  0.333  1.0
  Zr  Zr1  1  0.500  0.667  0.667  1.0
  Zr  Zr2  1  1.000  0.667  0.667  1.0
  Zr  Zr3  1  1.000  0.333  0.333  1.0
  Ti  Ti4  1  0.750  0.260  0.740  1.0
  Ti  Ti5  1  0.750  0.740  1.000  1.0
  Ti  Ti6  1  0.750  0.000  0.260  1.0
  Ti  Ti7  1  0.250  0.740  0.260  1.0
  Ti  Ti8  1  0.250  0.260  0.000  1.0
  Ti  Ti9  1  0.250  1.000  0.740  1.0
  Sn  Sn10  1  0.750  0.624  0.376  1.0
  Sn  Sn11  1  0.750  0.376  1.000  1.0
  Sn  Sn12  1  0.750  0.000  0.624  1.0
  Sn  Sn13  1  0.250  0.376  0.624  1.0
  Sn  Sn14  1  0.250  0.624  0.000  1.0
  Sn  Sn15  1  0.250  1.000  0.376  1.0
[/CIF]
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