data_Zr2TaIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TaIn
_chemical_formula_sum   'Zr2 Ta1 In1'
_cell_volume   98.5
_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  Zr2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.5  0.5  0.5  1.0
  Ta  Ta1  1  0.83  0.83  0.83  1.0
  In  In0  1  0.67  0.67  0.67  1.0

data_Zr2TaIn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   12.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2TaIn
_chemical_formula_sum   'Zr6 Ta3 In3'
_cell_volume   295.51
_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  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.5  1.0
  Ta  Ta2  3  0.0  0.0  0.17  1.0
  In  In3  3  0.0  0.0  0.33  1.0

Zr Zr Ta In
Zr2TaIn crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one Ta(1) and three equivalent In(1) atoms to form distorted ZrTaIn3 trigonal pyramids that share  a cornercorner with one In(1)Zr4Ta trigonal bipyramid and corners with six equivalent Zr(1)TaIn3 trigonal pyramids. The Zr(1)-Ta(1) bond length is 2.12 Å. All Zr(1)-In(1) bond lengths are 2.99 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one In(1) atom. The Zr(2)-In(1) bond length is 2.12 Å. Ta(1) is bonded in a 2-coordinate geometry to one Zr(1) and one In(1) atom. The Ta(1)-In(1) bond length is 2.12 Å. In(1) is bonded to one Zr(2), three equivalent Zr(1), and one Ta(1) atom to form distorted InZr4Ta trigonal bipyramids that share corners with six equivalent In(1)Zr4Ta trigonal bipyramids and  a cornercorner with one Zr(1)TaIn3 trigonal pyramid.