The material described by RbFeBr4 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to one Br(1), one Br(2), and six equivalent Br(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Rb(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Rb(1) and one Fe(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_RbFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.532
_cell_length_b   9.864
_cell_length_c   11.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   886.675
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.250  0.661  0.182  1.0
  Rb  Rb1  1  0.750  0.339  0.818  1.0
  Rb  Rb2  1  0.750  0.161  0.318  1.0
  Rb  Rb3  1  0.250  0.839  0.682  1.0
  Fe  Fe4  1  0.250  0.190  0.062  1.0
  Fe  Fe5  1  0.750  0.810  0.938  1.0
  Fe  Fe6  1  0.750  0.690  0.438  1.0
  Fe  Fe7  1  0.250  0.310  0.562  1.0
  Br  Br8  1  0.250  0.404  0.384  1.0
  Br  Br9  1  0.750  0.596  0.616  1.0
  Br  Br10  1  0.750  0.904  0.116  1.0
  Br  Br11  1  0.250  0.096  0.884  1.0
  Br  Br12  1  0.250  0.029  0.205  1.0
  Br  Br13  1  0.750  0.971  0.795  1.0
  Br  Br14  1  0.750  0.529  0.295  1.0
  Br  Br15  1  0.250  0.471  0.705  1.0
  Br  Br16  1  0.998  0.329  0.082  1.0
  Br  Br17  1  0.002  0.671  0.918  1.0
  Br  Br18  1  0.002  0.829  0.418  1.0
  Br  Br19  1  0.498  0.671  0.918  1.0
  Br  Br20  1  0.998  0.171  0.582  1.0
  Br  Br21  1  0.502  0.329  0.082  1.0
  Br  Br22  1  0.502  0.171  0.582  1.0
  Br  Br23  1  0.498  0.829  0.418  1.0
[/CIF]
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The material described by RbFeBr4 crystallizes in the orthorhombic Pnma space group. Rb(1) is bonded in a 8-coordinate geometry to one Br(1), one Br(2), and six equivalent Br(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one Br(1), one Br(2), and two equivalent Br(3) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted bent 150 degrees geometry to one Rb(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to one Rb(1) and one Fe(1) atom. In the third Br site, Br(3) is bonded in a distorted single-bond geometry to three equivalent Rb(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_RbFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.532
_cell_length_b   9.864
_cell_length_c   11.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   886.675
_cell_formula_units_Z   4
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
  Rb  Rb0  1  0.250  0.661  0.182  1.0
  Rb  Rb1  1  0.750  0.339  0.818  1.0
  Rb  Rb2  1  0.750  0.161  0.318  1.0
  Rb  Rb3  1  0.250  0.839  0.682  1.0
  Fe  Fe4  1  0.250  0.190  0.062  1.0
  Fe  Fe5  1  0.750  0.810  0.938  1.0
  Fe  Fe6  1  0.750  0.690  0.438  1.0
  Fe  Fe7  1  0.250  0.310  0.562  1.0
  Br  Br8  1  0.250  0.404  0.384  1.0
  Br  Br9  1  0.750  0.596  0.616  1.0
  Br  Br10  1  0.750  0.904  0.116  1.0
  Br  Br11  1  0.250  0.096  0.884  1.0
  Br  Br12  1  0.250  0.029  0.205  1.0
  Br  Br13  1  0.750  0.971  0.795  1.0
  Br  Br14  1  0.750  0.529  0.295  1.0
  Br  Br15  1  0.250  0.471  0.705  1.0
  Br  Br16  1  0.998  0.329  0.082  1.0
  Br  Br17  1  0.002  0.671  0.918  1.0
  Br  Br18  1  0.002  0.829  0.418  1.0
  Br  Br19  1  0.498  0.671  0.918  1.0
  Br  Br20  1  0.998  0.171  0.582  1.0
  Br  Br21  1  0.502  0.329  0.082  1.0
  Br  Br22  1  0.502  0.171  0.582  1.0
  Br  Br23  1  0.498  0.829  0.418  1.0
[/CIF]
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