data_YMg4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   6.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg4Bi
_chemical_formula_sum   'Y1 Mg4 Bi1'
_cell_volume   153.85
_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  0.32  0.19  0.19  1.0
  Mg  Mg2  1  0.19  0.19  0.32  1.0
  Mg  Mg3  1  0.19  0.32  0.19  1.0
  Mg  Mg4  1  0.32  0.32  0.32  1.0
  Bi  Bi0  1  0.13  0.13  0.13  1.0

data_YMg4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   14.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMg4Bi
_chemical_formula_sum   'Y3 Mg12 Bi3'
_cell_volume   461.55
_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  0.09  0.77  1.0
  Mg  Mg2  3  0.0  0.0  0.68  1.0
  Bi  Bi3  3  0.0  0.0  0.87  1.0

Y Mg Mg Mg Mg Bi
Mg4YBi crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one Mg(2), two equivalent Mg(1), one Y(1), and one Bi(1) atom. The Mg(1)-Mg(2) bond length is 1.38 Å. Both Mg(1)-Mg(1) bond lengths are 0.80 Å. The Mg(1)-Y(1) bond length is 3.37 Å. The Mg(1)-Bi(1) bond length is 1.61 Å. In the second Mg site, Mg(2) is bonded in a 3-coordinate geometry to three equivalent Mg(1) atoms. Y(1) is bonded in a single-bond geometry to three equivalent Mg(1) and one Bi(1) atom. The Y(1)-Bi(1) bond length is 1.86 Å. Bi(1) is bonded in a distorted single-bond geometry to three equivalent Mg(1) and one Y(1) atom.