data_Ba2YBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2YBr
_chemical_formula_sum   'Ba2 Y1 Br1'
_cell_volume   170.15
_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
  Ba  Ba0  1  0.4  0.4  0.4  1.0
  Ba  Ba1  1  0.2  0.2  0.2  1.0
  Y  Y3  1  0.6  0.6  0.6  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_Ba2YBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ba2YBr
_chemical_formula_sum   'Ba6 Y3 Br3'
_cell_volume   510.46
_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
  Ba  Ba0  3  0.0  0.0  0.6  1.0
  Ba  Ba1  3  0.0  0.0  0.8  1.0
  Y  Y2  3  0.0  0.0  0.4  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

Ba Ba Y Br
Ba2YBr crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 4-coordinate geometry to four equivalent Y(1) and three equivalent Br(1) atoms. There is one shorter (3.03 Å) and three longer (4.13 Å) Ba(1)-Y(1) bond lengths. All Ba(1)-Br(1) bond lengths are 3.72 Å. In the second Ba site, Ba(2) is bonded in a single-bond geometry to three equivalent Y(1) and one Br(1) atom. All Ba(2)-Y(1) bond lengths are 3.72 Å. The Ba(2)-Br(1) bond length is 3.03 Å. Y(1) is bonded in a 10-coordinate geometry to three equivalent Ba(2), four equivalent Ba(1), and three equivalent Br(1) atoms. All Y(1)-Br(1) bond lengths are 3.74 Å. Br(1) is bonded in a 7-coordinate geometry to one Ba(2), three equivalent Ba(1), and three equivalent Y(1) atoms.