data_MgNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   3.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2B
_chemical_formula_sum   'Mg1 Ni2 B1'
_cell_volume   42.03
_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
  Mg  Mg1  1  0.76  0.76  0.76  1.0
  Ni  Ni2  1  0.14  0.14  0.14  1.0
  Ni  Ni3  1  0.38  0.38  0.38  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_MgNi2B
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgNi2B
_chemical_formula_sum   'Mg3 Ni6 B3'
_cell_volume   126.08
_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
  Mg  Mg0  3  0.0  0.0  0.24  1.0
  Ni  Ni1  3  0.0  0.0  0.62  1.0
  Ni  Ni2  3  0.0  0.0  0.86  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Mg Ni Ni B
Mg Ni Ni B 0 3 + o + 0 3 o + + 0 3 + + o 0 3 + + + 0 2 o o + 0 2 o + o 0 2 + o o 0 1 o + + 0 1 + o + 0 1 + + o 1 3 o o o 1 2 o o o 1 2 o o - 1 2 - o o 1 2 o - o 2 3 o o + 2 3 o + o 2 3 + o o 
MgNi2B crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 10-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and four equivalent B(1) atoms. All Mg(1)-Ni(1) bond lengths are 2.30 Å. All Mg(1)-Ni(2) bond lengths are 2.30 Å. There is one shorter (2.30 Å) and three longer (2.42 Å) Mg(1)-B(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to three equivalent Mg(1), one Ni(2), and one B(1) atom. The Ni(1)-Ni(2) bond length is 2.30 Å. The Ni(1)-B(1) bond length is 1.33 Å. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to three equivalent Mg(1), one Ni(1), and three equivalent B(1) atoms. All Ni(2)-B(1) bond lengths are 2.30 Å. B(1) is bonded in a distorted single-bond geometry to four equivalent Mg(1), one Ni(1), and three equivalent Ni(2) atoms.