The crystal structure described by Ba5Ga5Pb crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to three equivalent Ga(1), six equivalent Ga(2), and one Pb(1) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent Ga(1), three equivalent Ga(2), and three equivalent Pb(1) atoms. In the third Ba site, Ba(3) is bonded to two equivalent Ga(1) and three equivalent Pb(1) atoms to form corner-sharing BaGa2Pb3 trigonal bipyramids. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to one Ba(3), three equivalent Ba(1), three equivalent Ba(2), and three equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to two equivalent Ba(2), four equivalent Ba(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. Pb(1) is bonded to two equivalent Ba(1), three equivalent Ba(3), and six equivalent Ba(2) atoms to form distorted face-sharing PbBa11 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba5Ga5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.029
_cell_length_b   6.029
_cell_length_c   11.069
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   348.404
_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
  Ba  Ba0  1  1.000  1.000  0.332  1.0
  Ba  Ba1  1  0.667  0.333  0.205  1.0
  Ba  Ba2  1  0.667  0.333  0.795  1.0
  Ba  Ba3  1  1.000  1.000  0.668  1.0
  Ba  Ba4  1  0.333  0.667  0.000  1.0
  Ga  Ga5  1  0.333  0.667  0.671  1.0
  Ga  Ga6  1  0.514  0.486  0.500  1.0
  Ga  Ga7  1  0.514  0.028  0.500  1.0
  Ga  Ga8  1  0.333  0.667  0.329  1.0
  Ga  Ga9  1  0.972  0.486  0.500  1.0
  Pb  Pb10  1  1.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ba5Ga5Pb crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to three equivalent Ga(1), six equivalent Ga(2), and one Pb(1) atom. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent Ga(1), three equivalent Ga(2), and three equivalent Pb(1) atoms. In the third Ba site, Ba(3) is bonded to two equivalent Ga(1) and three equivalent Pb(1) atoms to form corner-sharing BaGa2Pb3 trigonal bipyramids. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to one Ba(3), three equivalent Ba(1), three equivalent Ba(2), and three equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to two equivalent Ba(2), four equivalent Ba(1), two equivalent Ga(1), and two equivalent Ga(2) atoms. Pb(1) is bonded to two equivalent Ba(1), three equivalent Ba(3), and six equivalent Ba(2) atoms to form distorted face-sharing PbBa11 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba5Ga5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.029
_cell_length_b   6.029
_cell_length_c   11.069
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   348.404
_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
  Ba  Ba0  1  1.000  1.000  0.332  1.0
  Ba  Ba1  1  0.667  0.333  0.205  1.0
  Ba  Ba2  1  0.667  0.333  0.795  1.0
  Ba  Ba3  1  1.000  1.000  0.668  1.0
  Ba  Ba4  1  0.333  0.667  0.000  1.0
  Ga  Ga5  1  0.333  0.667  0.671  1.0
  Ga  Ga6  1  0.514  0.486  0.500  1.0
  Ga  Ga7  1  0.514  0.028  0.500  1.0
  Ga  Ga8  1  0.333  0.667  0.329  1.0
  Ga  Ga9  1  0.972  0.486  0.500  1.0
  Pb  Pb10  1  1.000  0.000  0.000  1.0
[/CIF]
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