data_YMgScIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMgScIn
_chemical_formula_sum   'Y1 Mg1 Sc1 In1'
_cell_volume   100.17
_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  0.53  0.53  0.53  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.69  0.69  0.69  1.0
  In  In0  1  0.84  0.84  0.84  1.0

data_YMgScIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YMgScIn
_chemical_formula_sum   'Y3 Mg3 Sc3 In3'
_cell_volume   300.52
_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  0.47  1.0
  Mg  Mg1  3  0.0  0.0  0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.31  1.0
  In  In3  3  0.0  0.0  0.16  1.0

Y Mg Sc In
Y Mg Sc In 0 2 o o o 1 3 - - - 2 3 o o o 
MgYScIn crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to one In(1) atom. The Mg(1)-In(1) bond length is 2.00 Å. Y(1) is bonded to one Sc(1) and three equivalent In(1) atoms to form distorted YScIn3 trigonal pyramids that share  a cornercorner with one In(1)Y3MgSc trigonal bipyramid and corners with six equivalent Y(1)ScIn3 trigonal pyramids. The Y(1)-Sc(1) bond length is 2.00 Å. All Y(1)-In(1) bond lengths are 3.02 Å. Sc(1) is bonded in a distorted linear geometry to one Y(1) and one In(1) atom. The Sc(1)-In(1) bond length is 2.00 Å. In(1) is bonded to one Mg(1), three equivalent Y(1), and one Sc(1) atom to form distorted InY3MgSc trigonal bipyramids that share corners with six equivalent In(1)Y3MgSc trigonal bipyramids and  a cornercorner with one Y(1)ScIn3 trigonal pyramid.