The material structure described by Zr5Sn3Se crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to five equivalent Sn(1) and two equivalent Se(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. Se(1) is bonded to six equivalent Zr(2) atoms to form face-sharing SeZr6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5Sn3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.622
_cell_length_b   8.622
_cell_length_c   6.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   390.082
_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  0.667  0.333  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.000  1.0
  Zr  Zr2  1  0.333  0.667  0.500  1.0
  Zr  Zr3  1  0.667  0.333  0.500  1.0
  Zr  Zr4  1  0.737  0.737  0.750  1.0
  Zr  Zr5  1  0.263  0.000  0.750  1.0
  Zr  Zr6  1  0.000  0.263  0.750  1.0
  Zr  Zr7  1  0.263  0.263  0.250  1.0
  Zr  Zr8  1  0.737  0.000  0.250  1.0
  Zr  Zr9  1  0.000  0.737  0.250  1.0
  Sn  Sn10  1  0.396  0.396  0.750  1.0
  Sn  Sn11  1  0.604  0.000  0.750  1.0
  Sn  Sn12  1  0.000  0.604  0.750  1.0
  Sn  Sn13  1  0.604  0.604  0.250  1.0
  Sn  Sn14  1  0.396  0.000  0.250  1.0
  Sn  Sn15  1  0.000  0.396  0.250  1.0
  Se  Se16  1  0.000  0.000  0.000  1.0
  Se  Se17  1  0.000  0.000  0.500  1.0
[/CIF]
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The material structure described by Zr5Sn3Se crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to five equivalent Sn(1) and two equivalent Se(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. Se(1) is bonded to six equivalent Zr(2) atoms to form face-sharing SeZr6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5Sn3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.622
_cell_length_b   8.622
_cell_length_c   6.059
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   390.082
_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  0.667  0.333  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.000  1.0
  Zr  Zr2  1  0.333  0.667  0.500  1.0
  Zr  Zr3  1  0.667  0.333  0.500  1.0
  Zr  Zr4  1  0.737  0.737  0.750  1.0
  Zr  Zr5  1  0.263  0.000  0.750  1.0
  Zr  Zr6  1  0.000  0.263  0.750  1.0
  Zr  Zr7  1  0.263  0.263  0.250  1.0
  Zr  Zr8  1  0.737  0.000  0.250  1.0
  Zr  Zr9  1  0.000  0.737  0.250  1.0
  Sn  Sn10  1  0.396  0.396  0.750  1.0
  Sn  Sn11  1  0.604  0.000  0.750  1.0
  Sn  Sn12  1  0.000  0.604  0.750  1.0
  Sn  Sn13  1  0.604  0.604  0.250  1.0
  Sn  Sn14  1  0.396  0.000  0.250  1.0
  Sn  Sn15  1  0.000  0.396  0.250  1.0
  Se  Se16  1  0.000  0.000  0.000  1.0
  Se  Se17  1  0.000  0.000  0.500  1.0
[/CIF]
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