data_Zr7In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr7In
_chemical_formula_sum   'Zr7 In1'
_cell_volume   184.41
_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
  Zr  Zr1  1  0.26  0.0  0.26  1.0
  Zr  Zr2  1  0.0  0.26  0.26  1.0
  Zr  Zr3  1  0.26  0.26  0.52  1.0
  Zr  Zr4  1  0.26  0.52  0.26  1.0
  Zr  Zr5  1  0.52  0.26  0.26  1.0
  Zr  Zr6  1  0.26  0.26  0.0  1.0
  Zr  Zr7  1  0.0  0.0  0.0  1.0
  In  In0  1  0.52  0.52  0.52  1.0

data_Zr7In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   15.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr7In
_chemical_formula_sum   'Zr21 In3'
_cell_volume   553.22
_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
  Zr  Zr0  9  0.09  0.17  0.65  1.0
  Zr  Zr1  9  0.17  0.09  0.83  1.0
  Zr  Zr2  3  0.0  0.0  0.0  1.0
  In  In3  3  0.0  0.0  0.48  1.0

Zr Zr Zr Zr Zr Zr Zr In
Zr Zr Zr Zr Zr Zr Zr In 0 1 o o o 0 5 o o o 0 6 o o o 0 7 o - o 1 5 o o o 1 6 o o o 1 7 - o o 2 4 o o o 2 3 o o o 2 6 o o + 2 7 o o o 3 4 o o o 3 6 o + o 3 7 o o o 4 6 + o o 4 7 o o o 5 6 o o o 5 7 o o - 
Zr7In crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to one Zr(3), two equivalent Zr(1), three equivalent Zr(2), and one In(1) atom. The Zr(1)-Zr(3) bond length is 2.86 Å. Both Zr(1)-Zr(1) bond lengths are 1.65 Å. There are two shorter (2.86 Å) and one longer (3.08 Å) Zr(1)-Zr(2) bond length. The Zr(1)-In(1) bond length is 2.74 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to one Zr(3), two equivalent Zr(2), three equivalent Zr(1), and one In(1) atom. The Zr(2)-Zr(3) bond length is 2.74 Å. Both Zr(2)-Zr(2) bond lengths are 1.65 Å. The Zr(2)-In(1) bond length is 2.86 Å. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. In(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms.