The material structure described by Pr4Se3O4 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to two equivalent Se(2), two equivalent O(1), and two equivalent O(2) atoms. In the second Pr site, Pr(2) is bonded in a 4-coordinate geometry to four equivalent Se(1), two equivalent O(1), and two equivalent O(3) atoms. In the third Pr site, Pr(3) is bonded in a 4-coordinate geometry to two equivalent Se(1), two equivalent Se(2), one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Pr(2), two equivalent Pr(3), and one Se(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Pr(1) and four equivalent Pr(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Pr(1), one Pr(2), and two equivalent Pr(3) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Pr(1) and two equivalent Pr(3) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Pr(2) and two equivalent Pr(3) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. is represented by the CIF card [CIF]
data_Pr4Se3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.058
_cell_length_b   6.846
_cell_length_c   8.518
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.238
_symmetry_Int_Tables_number   1
_cell_volume   225.983
_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
  Pr  Pr0  1  0.001  0.003  0.000  1.0
  Pr  Pr1  1  0.017  0.034  0.500  1.0
  Pr  Pr2  1  0.684  0.369  0.237  1.0
  Pr  Pr3  1  0.684  0.369  0.763  1.0
  Se  Se4  1  0.356  0.711  0.353  1.0
  Se  Se5  1  0.356  0.711  0.647  1.0
  Se  Se6  1  0.315  0.629  0.000  1.0
  O  O7  1  0.089  0.178  0.244  1.0
  O  O8  1  0.089  0.178  0.756  1.0
  O  O9  1  0.589  0.178  0.000  1.0
  O  O10  1  0.615  0.230  0.500  1.0
[/CIF]
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The material structure described by Pr4Se3O4 crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 6-coordinate geometry to two equivalent Se(2), two equivalent O(1), and two equivalent O(2) atoms. In the second Pr site, Pr(2) is bonded in a 4-coordinate geometry to four equivalent Se(1), two equivalent O(1), and two equivalent O(3) atoms. In the third Pr site, Pr(3) is bonded in a 4-coordinate geometry to two equivalent Se(1), two equivalent Se(2), one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Pr(2), two equivalent Pr(3), and one Se(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent Pr(1) and four equivalent Pr(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Pr(1), one Pr(2), and two equivalent Pr(3) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the second O site, O(2) is bonded to two equivalent Pr(1) and two equivalent Pr(3) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O site, O(3) is bonded to two equivalent Pr(2) and two equivalent Pr(3) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. is represented by the CIF card [CIF]
data_Pr4Se3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.058
_cell_length_b   6.846
_cell_length_c   8.518
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.238
_symmetry_Int_Tables_number   1
_cell_volume   225.983
_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
  Pr  Pr0  1  0.001  0.003  0.000  1.0
  Pr  Pr1  1  0.017  0.034  0.500  1.0
  Pr  Pr2  1  0.684  0.369  0.237  1.0
  Pr  Pr3  1  0.684  0.369  0.763  1.0
  Se  Se4  1  0.356  0.711  0.353  1.0
  Se  Se5  1  0.356  0.711  0.647  1.0
  Se  Se6  1  0.315  0.629  0.000  1.0
  O  O7  1  0.089  0.178  0.244  1.0
  O  O8  1  0.089  0.178  0.756  1.0
  O  O9  1  0.589  0.178  0.000  1.0
  O  O10  1  0.615  0.230  0.500  1.0
[/CIF]
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