data_Zr3In4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3In4
_chemical_formula_sum   'Zr3 In4'
_cell_volume   167.47
_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  Zr4  1  0.47  0.54  0.81  1.0
  Zr  Zr5  1  0.93  0.0  0.81  1.0
  Zr  Zr6  1  0.53  0.54  0.81  1.0
  In  In0  1  0.0  0.0  0.22  1.0
  In  In1  1  0.0  0.0  0.4  1.0
  In  In2  1  0.0  0.39  0.0  1.0
  In  In3  1  0.93  0.69  0.0  1.0

data_Zr3In4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.62
_cell_length_b   5.87
_cell_length_c   5.87
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3In4
_chemical_formula_sum   'Zr3 In4'
_cell_volume   167.47
_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  Zr0  1  0.81  0.47  0.54  1.0
  Zr  Zr1  1  0.81  0.53  0.54  1.0
  Zr  Zr2  1  0.81  0.93  0.0  1.0
  In  In3  1  0.0  0.93  0.69  1.0
  In  In4  1  0.0  0.0  0.39  1.0
  In  In5  1  0.22  0.0  0.0  1.0
  In  In6  1  0.4  0.0  0.0  1.0

Zr Zr Zr In In In In
Zr Zr Zr In In In In 0 2 o o o 1 2 o - o 1 5 + o + 1 6 o - + 1 4 + o o 1 3 + o + 2 6 o o + 3 4 o o o 3 6 - - o 5 6 - o o 
Zr3In4 crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted bent 150 degrees geometry to one Zr(3) and one In(3) atom. The Zr(1)-Zr(3) bond length is 0.39 Å. The Zr(1)-In(3) bond length is 2.64 Å. In the second Zr site, Zr(2) is bonded in a 4-coordinate geometry to one In(1), one In(2), one In(3), and one In(4) atom. The Zr(2)-In(1) bond length is 2.33 Å. The Zr(2)-In(2) bond length is 2.33 Å. The Zr(2)-In(3) bond length is 2.35 Å. The Zr(2)-In(4) bond length is 2.09 Å. In the third Zr site, Zr(3) is bonded in a distorted bent 150 degrees geometry to one Zr(1) and one In(4) atom. The Zr(3)-In(4) bond length is 2.31 Å. There are four inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to one Zr(2), one In(2), one In(3), and one In(4) atom. The In(1)-In(2) bond length is 1.03 Å. The In(1)-In(3) bond length is 2.58 Å. The In(1)-In(4) bond length is 2.05 Å. In the second In site, In(2) is bonded in a linear geometry to one Zr(2) and one In(1) atom. In the third In site, In(3) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), one In(1), and one In(4) atom. The In(3)-In(4) bond length is 2.03 Å. In the fourth In site, In(4) is bonded in a 4-coordinate geometry to one Zr(2), one Zr(3), one In(1), and one In(3) atom.