data_LaBe2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.53
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Ni
_chemical_formula_sum   'La1 Be2 Ni1'
_cell_volume   65.56
_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
  La  La2  1  0.8  0.8  0.8  1.0
  Be  Be0  1  0.6  0.6  0.6  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.2  0.2  0.2  1.0

data_LaBe2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   11.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaBe2Ni
_chemical_formula_sum   'La3 Be6 Ni3'
_cell_volume   196.67
_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
  La  La0  3  0.0  0.0  0.2  1.0
  Be  Be1  3  0.0  0.0  0.0  1.0
  Be  Be2  3  0.0  0.0  0.4  1.0
  Ni  Ni3  3  0.0  0.0  0.8  1.0

La Be Be Ni
La Be Be Ni 0 1 o o o 0 1 o + o 0 1 + o o 0 1 o o + 0 3 o + + 0 3 + o + 0 3 + + o 0 2 + + + 1 3 o o + 1 3 o + o 1 3 + o o 1 2 o + + 1 2 + o + 1 2 + + o 2 3 o o o 2 3 o o - 2 3 - o o 2 3 o - o 
Be2LaNi crystallizes in the trigonal R3m space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded in a 1-coordinate geometry to one La(1) and three equivalent Ni(1) atoms. The Be(1)-La(1) bond length is 2.22 Å. All Be(1)-Ni(1) bond lengths are 2.72 Å. In the second Be site, Be(2) is bonded in a linear geometry to one La(1) and one Ni(1) atom. The Be(2)-La(1) bond length is 2.21 Å. The Be(2)-Ni(1) bond length is 2.22 Å. La(1) is bonded in a 5-coordinate geometry to one Be(1), one Be(2), and three equivalent Ni(1) atoms. All La(1)-Ni(1) bond lengths are 2.72 Å. Ni(1) is bonded in a 7-coordinate geometry to one Be(2), three equivalent Be(1), and three equivalent La(1) atoms.