data_Y4ZrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4ZrIn
_chemical_formula_sum   'Y4 Zr1 In1'
_cell_volume   189.22
_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  Y1  1  0.42  0.42  0.7  1.0
  Y  Y2  1  0.42  0.7  0.42  1.0
  Y  Y3  1  0.7  0.42  0.42  1.0
  Y  Y4  1  0.7  0.7  0.7  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  In  In0  1  0.28  0.28  0.28  1.0

data_Y4ZrIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   15.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Y4ZrIn
_chemical_formula_sum   'Y12 Zr3 In3'
_cell_volume   567.65
_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  0.09  0.19  0.49  1.0
  Y  Y1  3  0.0  0.0  0.3  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.72  1.0

Y Y Y Y Zr In
Y4ZrIn crystallizes in the trigonal R3m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 3-coordinate geometry to two equivalent Y(1), three equivalent Y(2), one Zr(1), and one In(1) atom. Both Y(1)-Y(1) bond lengths are 1.79 Å. There is one shorter (3.11 Å) and two longer (4.06 Å) Y(1)-Y(2) bond lengths. The Y(1)-Zr(1) bond length is 3.87 Å. The Y(1)-In(1) bond length is 3.13 Å. In the second Y site, Y(2) is bonded in a 15-coordinate geometry to nine equivalent Y(1), three equivalent Zr(1), and three equivalent In(1) atoms. All Y(2)-Zr(1) bond lengths are 3.75 Å. All Y(2)-In(1) bond lengths are 3.95 Å. Zr(1) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Y(2), and three equivalent In(1) atoms. All Zr(1)-In(1) bond lengths are 3.82 Å. In(1) is bonded in a 3-coordinate geometry to three equivalent Y(1), three equivalent Y(2), and three equivalent Zr(1) atoms.