data_BaBeNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.06
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeNi2
_chemical_formula_sum   'Ba1 Be1 Ni2'
_cell_volume   65.59
_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  0.0  0.0  0.5  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.53  0.53  0.14  1.0
  Ni  Ni3  1  0.53  0.53  0.86  1.0

data_BaBeNi2
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   7.0
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   BaBeNi2
_chemical_formula_sum   'Ba2 Be2 Ni4'
_cell_volume   131.17
_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, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.5  0.0  0.0  1.0
  Ni  Ni2  4  0.36  0.0  0.53  1.0

Ba Be Ni Ni
Ba Be Ni Ni 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - - o 0 3 - o o 0 3 o - o 0 3 o o o 0 0 + o o 0 0 o + o 0 1 o o o 0 1 o o + 1 3 - - - 1 3 - o - 1 3 o - - 1 3 o o - 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 2 3 o o - 
BaBeNi2 crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 14-coordinate geometry to four equivalent Ba(1), two equivalent Be(1), four equivalent Ni(1), and four equivalent Ni(2) atoms. All Ba(1)-Ba(1) bond lengths are 3.06 Å. There is one shorter (3.49 Å) and one longer (3.51 Å) Ba(1)-Be(1) bond length. There are a spread of Ba(1)-Ni(1) bond distances ranging from 3.25-3.43 Å. There are a spread of Ba(1)-Ni(2) bond distances ranging from 3.25-3.43 Å. Be(1) is bonded in a 8-coordinate geometry to two equivalent Ba(1), four equivalent Ni(1), and four equivalent Ni(2) atoms. There are a spread of Be(1)-Ni(1) bond distances ranging from 2.24-2.49 Å. There are a spread of Be(1)-Ni(2) bond distances ranging from 2.25-2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), four equivalent Be(1), and one Ni(2) atom. The Ni(1)-Ni(2) bond length is 1.92 Å. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to four equivalent Ba(1), four equivalent Be(1), and one Ni(1) atom.