The material described by Pr3Sb5O12 crystallizes in the cubic I-43m space group. Pr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Pr(1) and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3Sb5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.590
_cell_length_b   9.590
_cell_length_c   9.590
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   678.953
_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
  Pr  Pr0  1  0.750  0.500  0.250  1.0
  Pr  Pr1  1  0.250  0.750  0.500  1.0
  Pr  Pr2  1  0.750  0.250  0.500  1.0
  Pr  Pr3  1  0.500  0.250  0.750  1.0
  Pr  Pr4  1  0.500  0.750  0.250  1.0
  Pr  Pr5  1  0.250  0.500  0.750  1.0
  Sb  Sb6  1  0.494  0.494  0.494  1.0
  Sb  Sb7  1  0.000  0.506  0.000  1.0
  Sb  Sb8  1  0.506  0.000  0.000  1.0
  Sb  Sb9  1  0.000  0.000  0.506  1.0
  Sb  Sb10  1  0.000  0.722  0.722  1.0
  Sb  Sb11  1  0.000  0.278  0.278  1.0
  Sb  Sb12  1  0.278  0.000  0.278  1.0
  Sb  Sb13  1  0.722  0.000  0.722  1.0
  Sb  Sb14  1  0.278  0.278  0.000  1.0
  Sb  Sb15  1  0.722  0.722  0.000  1.0
  O  O16  1  0.530  0.530  0.725  1.0
  O  O17  1  0.000  0.195  0.470  1.0
  O  O18  1  0.195  0.000  0.470  1.0
  O  O19  1  0.805  0.275  0.805  1.0
  O  O20  1  0.275  0.805  0.805  1.0
  O  O21  1  0.725  0.530  0.530  1.0
  O  O22  1  0.000  0.470  0.195  1.0
  O  O23  1  0.470  0.000  0.195  1.0
  O  O24  1  0.530  0.725  0.530  1.0
  O  O25  1  0.195  0.470  0.000  1.0
  O  O26  1  0.470  0.195  0.000  1.0
  O  O27  1  0.805  0.805  0.275  1.0
  O  O28  1  0.513  0.000  0.709  1.0
  O  O29  1  0.291  0.291  0.805  1.0
  O  O30  1  0.000  0.709  0.513  1.0
  O  O31  1  0.195  0.487  0.487  1.0
  O  O32  1  0.709  0.000  0.513  1.0
  O  O33  1  0.805  0.291  0.291  1.0
  O  O34  1  0.000  0.513  0.709  1.0
  O  O35  1  0.487  0.487  0.195  1.0
  O  O36  1  0.513  0.709  0.000  1.0
  O  O37  1  0.291  0.805  0.291  1.0
  O  O38  1  0.487  0.195  0.487  1.0
  O  O39  1  0.709  0.513  0.000  1.0
[/CIF]
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The material described by Pr3Sb5O12 crystallizes in the cubic I-43m space group. Pr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 3-coordinate geometry to three equivalent O(1) atoms. In the second Sb site, Sb(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Pr(1) and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3Sb5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.590
_cell_length_b   9.590
_cell_length_c   9.590
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   678.953
_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
  Pr  Pr0  1  0.750  0.500  0.250  1.0
  Pr  Pr1  1  0.250  0.750  0.500  1.0
  Pr  Pr2  1  0.750  0.250  0.500  1.0
  Pr  Pr3  1  0.500  0.250  0.750  1.0
  Pr  Pr4  1  0.500  0.750  0.250  1.0
  Pr  Pr5  1  0.250  0.500  0.750  1.0
  Sb  Sb6  1  0.494  0.494  0.494  1.0
  Sb  Sb7  1  0.000  0.506  0.000  1.0
  Sb  Sb8  1  0.506  0.000  0.000  1.0
  Sb  Sb9  1  0.000  0.000  0.506  1.0
  Sb  Sb10  1  0.000  0.722  0.722  1.0
  Sb  Sb11  1  0.000  0.278  0.278  1.0
  Sb  Sb12  1  0.278  0.000  0.278  1.0
  Sb  Sb13  1  0.722  0.000  0.722  1.0
  Sb  Sb14  1  0.278  0.278  0.000  1.0
  Sb  Sb15  1  0.722  0.722  0.000  1.0
  O  O16  1  0.530  0.530  0.725  1.0
  O  O17  1  0.000  0.195  0.470  1.0
  O  O18  1  0.195  0.000  0.470  1.0
  O  O19  1  0.805  0.275  0.805  1.0
  O  O20  1  0.275  0.805  0.805  1.0
  O  O21  1  0.725  0.530  0.530  1.0
  O  O22  1  0.000  0.470  0.195  1.0
  O  O23  1  0.470  0.000  0.195  1.0
  O  O24  1  0.530  0.725  0.530  1.0
  O  O25  1  0.195  0.470  0.000  1.0
  O  O26  1  0.470  0.195  0.000  1.0
  O  O27  1  0.805  0.805  0.275  1.0
  O  O28  1  0.513  0.000  0.709  1.0
  O  O29  1  0.291  0.291  0.805  1.0
  O  O30  1  0.000  0.709  0.513  1.0
  O  O31  1  0.195  0.487  0.487  1.0
  O  O32  1  0.709  0.000  0.513  1.0
  O  O33  1  0.805  0.291  0.291  1.0
  O  O34  1  0.000  0.513  0.709  1.0
  O  O35  1  0.487  0.487  0.195  1.0
  O  O36  1  0.513  0.709  0.000  1.0
  O  O37  1  0.291  0.805  0.291  1.0
  O  O38  1  0.487  0.195  0.487  1.0
  O  O39  1  0.709  0.513  0.000  1.0
[/CIF]
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