data_YMgAlSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgAlSn
_chemical_formula_sum   'Y1 Mg1 Al1 Sn1'
_cell_volume   96.13
_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  Y3  1  0.82  0.82  0.82  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.64  0.64  0.64  1.0
  Sn  Sn2  1  0.45  0.45  0.45  1.0

data_YMgAlSn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMgAlSn
_chemical_formula_sum   'Y3 Mg3 Al3 Sn3'
_cell_volume   288.39
_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  0.18  1.0
  Mg  Mg1  3  0.0  0.0  1.0  1.0
  Al  Al2  3  0.0  0.0  0.36  1.0
  Sn  Sn3  3  0.0  0.0  0.55  1.0

Y Mg Al Sn
Y Mg Al Sn 0 2 o o o 0 1 + + + 2 3 o o o 
MgYAlSn crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 7-coordinate geometry to one Y(1), three equivalent Al(1), and three equivalent Sn(1) atoms. The Mg(1)-Y(1) bond length is 2.29 Å. All Mg(1)-Al(1) bond lengths are 2.99 Å. All Mg(1)-Sn(1) bond lengths are 3.33 Å. Y(1) is bonded to one Mg(1), one Al(1), and three equivalent Sn(1) atoms to form distorted corner-sharing YMgAlSn3 trigonal bipyramids. The Y(1)-Al(1) bond length is 2.29 Å. All Y(1)-Sn(1) bond lengths are 2.99 Å. Al(1) is bonded in a distorted linear geometry to three equivalent Mg(1), one Y(1), and one Sn(1) atom. The Al(1)-Sn(1) bond length is 2.29 Å. Sn(1) is bonded in a 7-coordinate geometry to three equivalent Mg(1), three equivalent Y(1), and one Al(1) atom.