data_YMg4In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg4In
_chemical_formula_sum   'Y1 Mg4 In1'
_cell_volume   149.73
_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  Y5  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.27  0.16  0.16  1.0
  Mg  Mg2  1  0.16  0.16  0.27  1.0
  Mg  Mg3  1  0.16  0.27  0.16  1.0
  Mg  Mg4  1  0.27  0.27  0.27  1.0
  In  In0  1  0.11  0.11  0.11  1.0

data_YMg4In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   14.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMg4In
_chemical_formula_sum   'Y3 Mg12 In3'
_cell_volume   449.19
_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  3  0.0  0.0  0.0  1.0
  Mg  Mg1  9  0.04  0.07  0.8  1.0
  Mg  Mg2  3  0.0  0.0  0.73  1.0
  In  In3  3  0.0  0.0  0.89  1.0

Y Mg Mg Mg Mg In
Y Mg Mg Mg Mg In 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
Mg4YIn crystallizes in the trigonal R3m space group. 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 In(1) atom. The Mg(1)-Mg(2) bond length is 1.16 Å. Both Mg(1)-Mg(1) bond lengths are 0.67 Å. The Mg(1)-In(1) bond length is 1.35 Å. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to three equivalent Mg(1) and three equivalent Y(1) atoms. All Mg(2)-Y(1) bond lengths are 3.56 Å. Y(1) is bonded in a single-bond geometry to three equivalent Mg(2) and one In(1) atom. The Y(1)-In(1) bond length is 1.57 Å. In(1) is bonded in a distorted single-bond geometry to three equivalent Mg(1) and one Y(1) atom.