data_BaZr4In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   6.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr4In
_chemical_formula_sum   'Ba1 Zr4 In1'
_cell_volume   160.98
_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
  Ba  Ba0  1  0.48  0.48  0.48  1.0
  Zr  Zr2  1  0.39  0.39  0.24  1.0
  Zr  Zr3  1  0.39  0.24  0.39  1.0
  Zr  Zr4  1  0.24  0.39  0.39  1.0
  Zr  Zr5  1  0.24  0.24  0.24  1.0
  In  In1  1  0.0  0.0  0.0  1.0

data_BaZr4In
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   14.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaZr4In
_chemical_formula_sum   'Ba3 Zr12 In3'
_cell_volume   482.95
_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
  Ba  Ba0  3  0.0  0.0  0.52  1.0
  Zr  Zr1  9  0.1  0.05  0.66  1.0
  Zr  Zr2  3  0.0  0.0  0.76  1.0
  In  In3  3  0.0  0.0  -0.0  1.0

Ba Zr Zr Zr Zr In
Ba Zr Zr Zr Zr In 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + o o 1 5 o + o 1 5 o o + 2 3 o o o 2 4 o o o 2 5 + o o 2 5 o + o 2 5 o o + 3 4 o o o 3 5 + o o 3 5 o + o 3 5 o o + 4 5 o + o 4 5 + o o 4 5 o o + 4 5 o o o 
BaZr4In crystallizes in the trigonal R3m space group. Ba(1) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Zr(2) atoms. All Ba(1)-Zr(1) bond lengths are 2.08 Å. All Ba(1)-Zr(2) bond lengths are 3.84 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 2-coordinate geometry to one Ba(1), one Zr(2), two equivalent Zr(1), and two equivalent In(1) atoms. The Zr(1)-Zr(2) bond length is 1.55 Å. Both Zr(1)-Zr(1) bond lengths are 0.89 Å. Both Zr(1)-In(1) bond lengths are 3.30 Å. In the second Zr site, Zr(2) is bonded in a 7-coordinate geometry to three equivalent Ba(1), three equivalent Zr(1), and one In(1) atom. The Zr(2)-In(1) bond length is 3.66 Å. In(1) is bonded in a 7-coordinate geometry to one Zr(2) and six equivalent Zr(1) atoms.