data_Ca2NbIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   5.34
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   101.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbIn
_chemical_formula_sum   'Ca2 Nb1 In1'
_cell_volume   111.97
_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
  Ca  Ca0  1  0.17  0.67  0.57  1.0
  Ca  Ca1  1  0.87  0.67  0.76  1.0
  Nb  Nb3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.02  0.0  0.16  1.0

data_Ca2NbIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   5.34
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   101.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbIn
_chemical_formula_sum   'Ca2 Nb1 In1'
_cell_volume   111.97
_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
  Ca  Ca0  1  0.17  0.67  0.57  1.0
  Ca  Ca1  1  0.87  0.67  0.76  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.02  0.0  0.16  1.0

Ca Ca Nb In
Ca Ca Nb In 0 1 - o o 2 3 o o o 
Ca2NbIn crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(2) and one In(1) atom. There is one shorter (1.72 Å) and one longer (2.39 Å) Ca(1)-Ca(2) bond length. The Ca(1)-In(1) bond length is 3.11 Å. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Nb(1) atoms. There is one shorter (2.35 Å) and one longer (3.90 Å) Ca(2)-Nb(1) bond length. Nb(1) is bonded in a 2-coordinate geometry to two equivalent Ca(2) and one In(1) atom. The Nb(1)-In(1) bond length is 1.03 Å. In(1) is bonded in a distorted single-bond geometry to one Ca(1) and one Nb(1) atom.