data_Ni2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   122.81
_cell_angle_beta   122.81
_cell_angle_gamma   85.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BiBr
_chemical_formula_sum   'Ni2 Bi1 Br1'
_cell_volume   71.76
_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
  Ni  Ni2  1  0.27  0.0  0.74  1.0
  Ni  Ni3  1  0.0  0.27  0.74  1.0
  Bi  Bi0  1  0.0  0.0  0.49  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Ni2BiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   132.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ni2BiBr
_chemical_formula_sum   'Ni4 Bi2 Br2'
_cell_volume   143.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ni  Ni0  4  0.39  0.13  0.52  1.0
  Bi  Bi1  2  0.01  0.5  0.51  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Ni Ni Bi Br
Ni2BiBr crystallizes in the monoclinic Cm space group. Ni(1) is bonded in a 3-coordinate geometry to one Bi(1) and two equivalent Br(1) atoms. The Ni(1)-Bi(1) bond length is 1.19 Å. There is one shorter (2.18 Å) and one longer (2.99 Å) Ni(1)-Br(1) bond length. Bi(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one Br(1) atom. The Bi(1)-Br(1) bond length is 2.31 Å. Br(1) is bonded in a 5-coordinate geometry to four equivalent Ni(1) and one Bi(1) atom.