The material described by Zr5InPb3 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 Pb(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent In(1) and five equivalent Pb(1) atoms to form a mixture of distorted face, corner, and edge-sharing ZrIn2Pb5 pentagonal bipyramids. In(1) is bonded to six equivalent Zr(2) atoms to form distorted face-sharing InZr6 octahedra. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr5InPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.898
_cell_length_b   8.898
_cell_length_c   6.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   413.483
_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  0.722  0.722  0.750  1.0
  Zr  Zr5  1  0.278  0.000  0.750  1.0
  Zr  Zr6  1  0.000  0.278  0.750  1.0
  Zr  Zr7  1  0.278  0.278  0.250  1.0
  Zr  Zr8  1  0.722  0.000  0.250  1.0
  Zr  Zr9  1  0.000  0.722  0.250  1.0
  In  In10  1  0.000  0.000  0.000  1.0
  In  In11  1  0.000  0.000  0.500  1.0
  Pb  Pb12  1  0.383  0.383  0.750  1.0
  Pb  Pb13  1  0.617  0.000  0.750  1.0
  Pb  Pb14  1  0.000  0.617  0.750  1.0
  Pb  Pb15  1  0.617  0.617  0.250  1.0
  Pb  Pb16  1  0.383  0.000  0.250  1.0
  Pb  Pb17  1  0.000  0.383  0.250  1.0
[/CIF]
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The material described by Zr5InPb3 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 Pb(1) atoms. In the second Zr site, Zr(2) is bonded to two equivalent In(1) and five equivalent Pb(1) atoms to form a mixture of distorted face, corner, and edge-sharing ZrIn2Pb5 pentagonal bipyramids. In(1) is bonded to six equivalent Zr(2) atoms to form distorted face-sharing InZr6 octahedra. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr5InPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.898
_cell_length_b   8.898
_cell_length_c   6.030
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   413.483
_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  0.722  0.722  0.750  1.0
  Zr  Zr5  1  0.278  0.000  0.750  1.0
  Zr  Zr6  1  0.000  0.278  0.750  1.0
  Zr  Zr7  1  0.278  0.278  0.250  1.0
  Zr  Zr8  1  0.722  0.000  0.250  1.0
  Zr  Zr9  1  0.000  0.722  0.250  1.0
  In  In10  1  0.000  0.000  0.000  1.0
  In  In11  1  0.000  0.000  0.500  1.0
  Pb  Pb12  1  0.383  0.383  0.750  1.0
  Pb  Pb13  1  0.617  0.000  0.750  1.0
  Pb  Pb14  1  0.000  0.617  0.750  1.0
  Pb  Pb15  1  0.617  0.617  0.250  1.0
  Pb  Pb16  1  0.383  0.000  0.250  1.0
  Pb  Pb17  1  0.000  0.383  0.250  1.0
[/CIF]
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