The crystal structure described by PrSBr is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. Pr(1) is bonded in a 7-coordinate geometry to four equivalent S(1) and three equivalent Br(1) atoms. S(1) is bonded to four equivalent Pr(1) atoms to form a mixture of edge and corner-sharing SPr4 tetrahedra. Br(1) is bonded in a distorted trigonal planar geometry to three equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_PrSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.986
_cell_length_b   7.149
_cell_length_c   13.876
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   693.016
_cell_formula_units_Z   8
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  0.258  0.967  0.907  1.0
  Pr  Pr1  1  0.742  0.033  0.093  1.0
  Pr  Pr2  1  0.242  0.467  0.093  1.0
  Pr  Pr3  1  0.742  0.533  0.407  1.0
  Pr  Pr4  1  0.758  0.533  0.907  1.0
  Pr  Pr5  1  0.258  0.467  0.593  1.0
  Pr  Pr6  1  0.758  0.033  0.593  1.0
  Pr  Pr7  1  0.242  0.967  0.407  1.0
  S  S8  1  0.999  0.741  0.524  1.0
  S  S9  1  0.001  0.259  0.476  1.0
  S  S10  1  0.501  0.241  0.476  1.0
  S  S11  1  0.001  0.759  0.024  1.0
  S  S12  1  0.499  0.759  0.524  1.0
  S  S13  1  0.999  0.241  0.976  1.0
  S  S14  1  0.499  0.259  0.976  1.0
  S  S15  1  0.501  0.741  0.024  1.0
  Br  Br16  1  0.158  0.609  0.793  1.0
  Br  Br17  1  0.842  0.391  0.207  1.0
  Br  Br18  1  0.342  0.109  0.207  1.0
  Br  Br19  1  0.842  0.891  0.293  1.0
  Br  Br20  1  0.658  0.891  0.793  1.0
  Br  Br21  1  0.158  0.109  0.707  1.0
  Br  Br22  1  0.658  0.391  0.707  1.0
  Br  Br23  1  0.342  0.609  0.293  1.0
[/CIF]
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The crystal structure described by PrSBr is Baddeleyite-derived structured and crystallizes in the orthorhombic Pbca space group. Pr(1) is bonded in a 7-coordinate geometry to four equivalent S(1) and three equivalent Br(1) atoms. S(1) is bonded to four equivalent Pr(1) atoms to form a mixture of edge and corner-sharing SPr4 tetrahedra. Br(1) is bonded in a distorted trigonal planar geometry to three equivalent Pr(1) atoms. is represented by the CIF card [CIF]
data_PrSBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.986
_cell_length_b   7.149
_cell_length_c   13.876
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   693.016
_cell_formula_units_Z   8
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  0.258  0.967  0.907  1.0
  Pr  Pr1  1  0.742  0.033  0.093  1.0
  Pr  Pr2  1  0.242  0.467  0.093  1.0
  Pr  Pr3  1  0.742  0.533  0.407  1.0
  Pr  Pr4  1  0.758  0.533  0.907  1.0
  Pr  Pr5  1  0.258  0.467  0.593  1.0
  Pr  Pr6  1  0.758  0.033  0.593  1.0
  Pr  Pr7  1  0.242  0.967  0.407  1.0
  S  S8  1  0.999  0.741  0.524  1.0
  S  S9  1  0.001  0.259  0.476  1.0
  S  S10  1  0.501  0.241  0.476  1.0
  S  S11  1  0.001  0.759  0.024  1.0
  S  S12  1  0.499  0.759  0.524  1.0
  S  S13  1  0.999  0.241  0.976  1.0
  S  S14  1  0.499  0.259  0.976  1.0
  S  S15  1  0.501  0.741  0.024  1.0
  Br  Br16  1  0.158  0.609  0.793  1.0
  Br  Br17  1  0.842  0.391  0.207  1.0
  Br  Br18  1  0.342  0.109  0.207  1.0
  Br  Br19  1  0.842  0.891  0.293  1.0
  Br  Br20  1  0.658  0.891  0.793  1.0
  Br  Br21  1  0.158  0.109  0.707  1.0
  Br  Br22  1  0.658  0.391  0.707  1.0
  Br  Br23  1  0.342  0.609  0.293  1.0
[/CIF]
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