The material described by PrBrCl2 crystallizes in the monoclinic Pm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one Br(1), one Br(2), one Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to two equivalent Br(1), two equivalent Br(2), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Pr(1) and two equivalent Pr(2) atoms. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to one Pr(1) and two equivalent Pr(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Pr(1) and two equivalent Pr(2) atoms. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to one Pr(2) and two equivalent Pr(1) atoms. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to one Pr(2) and two equivalent Pr(1) atoms. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Pr(2) and two equivalent Pr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.347
_cell_length_b   7.574
_cell_length_c   7.676
_cell_angle_alpha   61.264
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.621
_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  0.000  0.339  0.328  1.0
  Pr  Pr1  1  0.500  0.669  0.661  1.0
  Br  Br2  1  0.000  0.367  0.913  1.0
  Br  Br3  1  0.000  0.920  0.715  1.0
  Cl  Cl4  1  0.000  0.700  0.391  1.0
  Cl  Cl5  1  0.500  0.600  0.088  1.0
  Cl  Cl6  1  0.500  0.082  0.315  1.0
  Cl  Cl7  1  0.500  0.322  0.589  1.0
[/CIF]
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The material described by PrBrCl2 crystallizes in the monoclinic Pm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one Br(1), one Br(2), one Cl(1), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to two equivalent Br(1), two equivalent Br(2), one Cl(2), one Cl(3), one Cl(4), and two equivalent Cl(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Pr(1) and two equivalent Pr(2) atoms. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to one Pr(1) and two equivalent Pr(2) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Pr(1) and two equivalent Pr(2) atoms. In the second Cl site, Cl(2) is bonded in a trigonal non-coplanar geometry to one Pr(2) and two equivalent Pr(1) atoms. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to one Pr(2) and two equivalent Pr(1) atoms. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Pr(2) and two equivalent Pr(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrBrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.347
_cell_length_b   7.574
_cell_length_c   7.676
_cell_angle_alpha   61.264
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.621
_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  0.000  0.339  0.328  1.0
  Pr  Pr1  1  0.500  0.669  0.661  1.0
  Br  Br2  1  0.000  0.367  0.913  1.0
  Br  Br3  1  0.000  0.920  0.715  1.0
  Cl  Cl4  1  0.000  0.700  0.391  1.0
  Cl  Cl5  1  0.500  0.600  0.088  1.0
  Cl  Cl6  1  0.500  0.082  0.315  1.0
  Cl  Cl7  1  0.500  0.322  0.589  1.0
[/CIF]
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