data_Ba2ZrIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   128.35
_cell_angle_beta   128.35
_cell_angle_gamma   76.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrIn
_chemical_formula_sum   'Ba2 Zr1 In1'
_cell_volume   140.79
_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  0.69  0.0  0.43  1.0
  Ba  Ba1  1  0.0  0.0  0.86  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.0  0.69  0.43  1.0

data_Ba2ZrIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   6.18
_cell_angle_alpha   115.83
_cell_angle_beta   115.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrIn
_chemical_formula_sum   'Ba2 Zr1 In1'
_cell_volume   140.79
_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  0.14  0.0  0.14  1.0
  Ba  Ba1  1  0.57  0.0  0.26  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.26  0.69  0.26  1.0

Ba Ba Zr In
Ba Ba Zr In 0 3 + - o 0 1 + o o 1 2 o o + 1 3 o - o 
Ba2ZrIn is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Ba2ZrIn cluster. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 1-coordinate geometry to one In(1) atom. The Ba(1)-In(1) bond length is 2.36 Å. In the second Ba site, Ba(2) is bonded in a distorted single-bond geometry to one Zr(1) and one In(1) atom. The Ba(2)-Zr(1) bond length is 0.84 Å. The Ba(2)-In(1) bond length is 2.11 Å. Zr(1) is bonded in a single-bond geometry to one Ba(2) atom. In(1) is bonded in a 2-coordinate geometry to one Ba(1) and one Ba(2) atom.