data_Y4MgNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4MgNi
_chemical_formula_sum   'Y4 Mg1 Ni1'
_cell_volume   172.32
_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
  Y  Y2  1  0.32  0.32  0.52  1.0
  Y  Y3  1  0.32  0.52  0.32  1.0
  Y  Y4  1  0.52  0.32  0.32  1.0
  Y  Y5  1  0.52  0.52  0.52  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.21  0.21  0.21  1.0

data_Y4MgNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y4MgNi
_chemical_formula_sum   'Y12 Mg3 Ni3'
_cell_volume   516.97
_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
  Y  Y0  9  0.07  0.13  0.62  1.0
  Y  Y1  3  0.0  0.0  0.48  1.0
  Mg  Mg2  3  0.0  0.0  0.0  1.0
  Ni  Ni3  3  0.0  0.0  0.79  1.0

Y Y Y Y Mg Ni
Y Y Y Y Mg Ni 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o + 0 5 o o o 1 2 o o o 1 3 o o o 1 4 o + o 1 5 o o o 2 3 o o o 2 4 + o o 2 5 o o o 4 5 o o o 
Y4NiMg crystallizes in the trigonal R3m space group. Mg(1) is bonded in a distorted tetrahedral geometry to three equivalent Y(1) and one Ni(1) atom. All Mg(1)-Y(1) bond lengths are 2.99 Å. The Mg(1)-Ni(1) bond length is 3.19 Å. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 6-coordinate geometry to one Mg(1), one Y(2), two equivalent Y(1), and two equivalent Ni(1) atoms. The Y(1)-Y(2) bond length is 2.16 Å. Both Y(1)-Y(1) bond lengths are 1.24 Å. There is one shorter (2.77 Å) and one longer (3.77 Å) Y(1)-Ni(1) bond length. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to three equivalent Y(1) and three equivalent Ni(1) atoms. All Y(2)-Ni(1) bond lengths are 3.63 Å. Ni(1) is bonded in a 7-coordinate geometry to one Mg(1), three equivalent Y(2), and six equivalent Y(1) atoms.