data_ZrTaIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTaIn2
_chemical_formula_sum   'Zr1 Ta1 In2'
_cell_volume   83.06
_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  Zr3  1  0.0  0.0  0.0  1.0
  Ta  Ta2  1  0.03  0.0  0.0  1.0
  In  In0  1  0.52  0.27  0.51  1.0
  In  In1  1  0.52  0.73  0.51  1.0

data_ZrTaIn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.45
_cell_length_b   3.02
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   112.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrTaIn2
_chemical_formula_sum   'Zr1 Ta1 In2'
_cell_volume   83.06
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.03  0.0  0.0  1.0
  In  In2  1  0.52  0.5  0.27  1.0
  In  In3  1  0.52  0.5  0.73  1.0

Zr Ta In In
ZrTaIn2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one Ta(1), two equivalent In(1), and two equivalent In(2) atoms. The Zr(1)-Ta(1) bond length is 0.17 Å. There is one shorter (3.77 Å) and one longer (3.79 Å) Zr(1)-In(1) bond length. There is one shorter (2.89 Å) and one longer (2.92 Å) Zr(1)-In(2) bond length. Ta(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent In(1) atoms. There is one shorter (2.89 Å) and one longer (2.92 Å) Ta(1)-In(1) bond length. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Ta(1), two equivalent In(1), and two equivalent In(2) atoms. Both In(1)-In(1) bond lengths are 3.02 Å. There is one shorter (2.55 Å) and one longer (2.90 Å) In(1)-In(2) bond length. In the second In site, In(2) is bonded in a 6-coordinate geometry to two equivalent Zr(1), two equivalent In(1), and two equivalent In(2) atoms. Both In(2)-In(2) bond lengths are 3.02 Å.