data_YBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBr2Cl
_chemical_formula_sum   'Y1 Br2 Cl1'
_cell_volume   95.38
_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
  Y  Y3  1  0.44  0.44  0.44  1.0
  Br  Br0  1  0.63  0.63  0.63  1.0
  Br  Br1  1  0.81  0.81  0.81  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_YBr2Cl
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YBr2Cl
_chemical_formula_sum   'Y3 Br6 Cl3'
_cell_volume   286.14
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Y  Y0  3  0.0  0.0  0.56  1.0
  Br  Br1  3  0.0  0.0  0.19  1.0
  Br  Br2  3  0.0  0.0  0.37  1.0
  Cl  Cl3  3  0.0  0.0  0.0  1.0

Y Br Br Cl
YBr2Cl crystallizes in the trigonal R3m space group. Y(1) is bonded in a 1-coordinate geometry to one Br(1), three equivalent Br(2), and three equivalent Cl(1) atoms. The Y(1)-Br(1) bond length is 2.35 Å. All Y(1)-Br(2) bond lengths are 3.00 Å. All Y(1)-Cl(1) bond lengths are 3.25 Å. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Y(1) and one Br(2) atom. The Br(1)-Br(2) bond length is 2.35 Å. In the second Br site, Br(2) is bonded to three equivalent Y(1), one Br(1), and one Cl(1) atom to form distorted BrY3BrCl trigonal bipyramids that share corners with three equivalent Cl(1)Y3Br tetrahedra, corners with six equivalent Br(2)Y3BrCl trigonal bipyramids, and edges with three equivalent Cl(1)Y3Br tetrahedra. The Br(2)-Cl(1) bond length is 2.35 Å. Cl(1) is bonded to three equivalent Y(1) and one Br(2) atom to form distorted ClY3Br tetrahedra that share corners with six equivalent Cl(1)Y3Br tetrahedra, corners with three equivalent Br(2)Y3BrCl trigonal bipyramids, and edges with three equivalent Br(2)Y3BrCl trigonal bipyramids.