The material described by Yb4OBr6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 1-coordinate geometry to one O(1), three equivalent Br(1), and four equivalent Br(2) atoms. In the second Yb site, Yb(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent Br(1), and six equivalent Br(2) atoms. O(1) is bonded to one Yb(2) and three equivalent Yb(1) atoms to form OYb4 tetrahedra that share corners with six equivalent Br(1)Yb4 trigonal pyramids and edges with three equivalent Br(1)Yb4 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Yb(2) and three equivalent Yb(1) atoms to form distorted BrYb4 trigonal pyramids that share corners with two equivalent O(1)Yb4 tetrahedra, corners with eight equivalent Br(1)Yb4 trigonal pyramids, and  an edgeedge with one O(1)Yb4 tetrahedra. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Yb(2) and four equivalent Yb(1) atoms. is represented by the CIF card [CIF]
data_Yb4Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.313
_cell_length_b   9.313
_cell_length_c   7.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   530.923
_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
  Yb  Yb0  1  0.204  0.796  0.004  1.0
  Yb  Yb1  1  0.333  0.667  0.410  1.0
  Yb  Yb2  1  0.204  0.407  0.004  1.0
  Yb  Yb3  1  0.593  0.796  0.004  1.0
  Yb  Yb4  1  0.407  0.204  0.504  1.0
  Yb  Yb5  1  0.667  0.333  0.910  1.0
  Yb  Yb6  1  0.796  0.593  0.504  1.0
  Yb  Yb7  1  0.796  0.204  0.504  1.0
  Br  Br8  1  0.136  0.864  0.383  1.0
  Br  Br9  1  0.072  0.536  0.705  1.0
  Br  Br10  1  0.136  0.272  0.383  1.0
  Br  Br11  1  0.464  0.928  0.705  1.0
  Br  Br12  1  0.464  0.536  0.705  1.0
  Br  Br13  1  0.272  0.136  0.883  1.0
  Br  Br14  1  0.728  0.864  0.383  1.0
  Br  Br15  1  0.536  0.464  0.205  1.0
  Br  Br16  1  0.864  0.728  0.883  1.0
  Br  Br17  1  0.536  0.072  0.205  1.0
  Br  Br18  1  0.928  0.464  0.205  1.0
  Br  Br19  1  0.864  0.136  0.883  1.0
  O  O20  1  0.333  0.667  0.102  1.0
  O  O21  1  0.667  0.333  0.602  1.0
[/CIF]
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The material described by Yb4OBr6 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 1-coordinate geometry to one O(1), three equivalent Br(1), and four equivalent Br(2) atoms. In the second Yb site, Yb(2) is bonded in a distorted single-bond geometry to one O(1), three equivalent Br(1), and six equivalent Br(2) atoms. O(1) is bonded to one Yb(2) and three equivalent Yb(1) atoms to form OYb4 tetrahedra that share corners with six equivalent Br(1)Yb4 trigonal pyramids and edges with three equivalent Br(1)Yb4 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to one Yb(2) and three equivalent Yb(1) atoms to form distorted BrYb4 trigonal pyramids that share corners with two equivalent O(1)Yb4 tetrahedra, corners with eight equivalent Br(1)Yb4 trigonal pyramids, and  an edgeedge with one O(1)Yb4 tetrahedra. In the second Br site, Br(2) is bonded in a 6-coordinate geometry to two equivalent Yb(2) and four equivalent Yb(1) atoms. is represented by the CIF card [CIF]
data_Yb4Br6O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.313
_cell_length_b   9.313
_cell_length_c   7.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   530.923
_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
  Yb  Yb0  1  0.204  0.796  0.004  1.0
  Yb  Yb1  1  0.333  0.667  0.410  1.0
  Yb  Yb2  1  0.204  0.407  0.004  1.0
  Yb  Yb3  1  0.593  0.796  0.004  1.0
  Yb  Yb4  1  0.407  0.204  0.504  1.0
  Yb  Yb5  1  0.667  0.333  0.910  1.0
  Yb  Yb6  1  0.796  0.593  0.504  1.0
  Yb  Yb7  1  0.796  0.204  0.504  1.0
  Br  Br8  1  0.136  0.864  0.383  1.0
  Br  Br9  1  0.072  0.536  0.705  1.0
  Br  Br10  1  0.136  0.272  0.383  1.0
  Br  Br11  1  0.464  0.928  0.705  1.0
  Br  Br12  1  0.464  0.536  0.705  1.0
  Br  Br13  1  0.272  0.136  0.883  1.0
  Br  Br14  1  0.728  0.864  0.383  1.0
  Br  Br15  1  0.536  0.464  0.205  1.0
  Br  Br16  1  0.864  0.728  0.883  1.0
  Br  Br17  1  0.536  0.072  0.205  1.0
  Br  Br18  1  0.928  0.464  0.205  1.0
  Br  Br19  1  0.864  0.136  0.883  1.0
  O  O20  1  0.333  0.667  0.102  1.0
  O  O21  1  0.667  0.333  0.602  1.0
[/CIF]
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