data_GaNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaNi2B
_chemical_formula_sum   'Ga1 Ni2 B1'
_cell_volume   44.95
_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
  Ga  Ga1  1  0.4  0.4  0.39  1.0
  Ni  Ni2  1  0.0  0.0  0.15  1.0
  Ni  Ni3  1  0.4  0.4  0.9  1.0
  B  B0  1  0.0  0.0  0.19  1.0

data_GaNi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaNi2B
_chemical_formula_sum   'Ga2 Ni4 B2'
_cell_volume   89.91
_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
  Ga  Ga0  2  0.4  0.0  0.39  1.0
  Ni  Ni1  2  0.0  0.0  0.15  1.0
  Ni  Ni2  2  0.4  0.0  0.9  1.0
  B  B3  2  0.0  0.0  0.19  1.0

Ga Ni Ni B
Ga Ni Ni B 0 3 o o o 0 3 o + o 0 3 + o o 0 1 o o o 0 1 o + o 0 1 + o o 0 2 o o - 1 3 o o o 1 2 o o - 1 2 o - - 1 2 - o - 1 2 - - - 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 2 2 + o o 2 2 o + o 
Ni2GaB crystallizes in the monoclinic Cm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to four equivalent Ni(2) and one B(1) atom. There are a spread of Ni(1)-Ni(2) bond distances ranging from 2.12-2.77 Å. The Ni(1)-B(1) bond length is 0.24 Å. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), and two equivalent Ga(1) atoms. All Ni(2)-Ni(2) bond lengths are 2.80 Å. There is one shorter (2.78 Å) and one longer (2.97 Å) Ni(2)-Ga(1) bond length. Ga(1) is bonded in a 1-coordinate geometry to two equivalent Ni(2) and one B(1) atom. The Ga(1)-B(1) bond length is 1.93 Å. B(1) is bonded in a single-bond geometry to one Ni(1) and one Ga(1) atom.