data_LaMg4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg4Ni
_chemical_formula_sum   'La1 Mg4 Ni1'
_cell_volume   139.92
_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  La0  1  0.06  0.06  0.06  1.0
  Mg  Mg1  1  0.08  0.08  0.16  1.0
  Mg  Mg2  1  0.08  0.16  0.08  1.0
  Mg  Mg3  1  0.16  0.08  0.08  1.0
  Mg  Mg4  1  0.16  0.16  0.16  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

data_LaMg4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   14.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaMg4Ni
_chemical_formula_sum   'La3 Mg12 Ni3'
_cell_volume   419.77
_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  0.94  1.0
  Mg  Mg1  9  0.03  0.05  0.89  1.0
  Mg  Mg2  3  0.0  0.0  0.84  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

La Mg Mg Mg Mg Ni
LaMg4Ni is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three LaMg4Ni clusters. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent Mg(1), and one La(1) atom. The Mg(1)-Mg(2) bond length is 0.77 Å. Both Mg(1)-Mg(1) bond lengths are 0.45 Å. The Mg(1)-La(1) bond length is 0.73 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to three equivalent Mg(1) atoms. La(1) is bonded in a distorted single-bond geometry to three equivalent Mg(1) and one Ni(1) atom. The La(1)-Ni(1) bond length is 0.86 Å. Ni(1) is bonded in a single-bond geometry to one La(1) atom.