data_BaNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNi2Br
_chemical_formula_sum   'Ba1 Ni2 Br1'
_cell_volume   93.64
_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  0.41  0.41  0.41  1.0
  Ni  Ni2  1  0.8  0.8  0.8  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.6  0.6  0.6  1.0

data_BaNi2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaNi2Br
_chemical_formula_sum   'Ba3 Ni6 Br3'
_cell_volume   280.91
_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  0.59  1.0
  Ni  Ni1  3  0.0  0.0  0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.2  1.0
  Br  Br3  3  0.0  0.0  0.4  1.0

Ba Ni Ni Br
Ba Ni Ni Br 0 3 o - o 0 3 - o o 0 3 o o - 0 3 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - o o 0 1 o - o 0 1 o o - 1 3 o o o 1 2 + + + 1 2 + + o 1 2 o + + 1 2 + o + 2 3 - - o 2 3 - o - 2 3 o - - 
BaNi2Br crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted single-bond geometry to three equivalent Ni(1), three equivalent Ni(2), and one Br(1) atom. All Ba(1)-Ni(1) bond lengths are 3.04 Å. All Ba(1)-Ni(2) bond lengths are 3.08 Å. The Ba(1)-Br(1) bond length is 2.47 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Ni(2), and one Br(1) atom. The Ni(1)-Ni(2) bond length is 2.47 Å. The Ni(1)-Br(1) bond length is 2.47 Å. In the second Ni site, Ni(2) is bonded to three equivalent Ba(1), one Ni(1), and three equivalent Br(1) atoms to form distorted edge-sharing NiBa3NiBr3 hexagonal pyramids. All Ni(2)-Br(1) bond lengths are 3.04 Å. Br(1) is bonded in a distorted linear geometry to one Ba(1), one Ni(1), and three equivalent Ni(2) atoms.