data_CaIn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74
_cell_length_b   6.74
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   83.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIn3
_chemical_formula_sum   'Ca2 In6'
_cell_volume   220.72
_cell_formula_units_Z   2
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  0.03  0.42  0.22  1.0
  Ca  Ca1  1  0.03  0.58  0.67  1.0
  In  In2  1  0.03  0.61  0.67  1.0
  In  In3  1  0.03  0.39  0.22  1.0
  In  In4  1  0.74  0.13  0.67  1.0
  In  In5  1  0.32  0.87  0.22  1.0
  In  In6  1  0.32  0.13  0.67  1.0
  In  In7  1  0.74  0.87  0.22  1.0

data_CaIn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.89
_cell_length_b   6.74
_cell_length_c   6.74
_cell_angle_alpha   96.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaIn3
_chemical_formula_sum   'Ca2 In6'
_cell_volume   220.72
_cell_formula_units_Z   2
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
  Ca  Ca0  2  0.28  0.0  0.42  1.0
  In  In1  2  0.28  0.0  0.39  1.0
  In  In2  2  0.28  0.29  0.87  1.0
  In  In3  2  0.28  0.71  0.87  1.0

Ca Ca In In In In In In
CaIn3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a single-bond geometry to one In(1), one In(2), and one In(3) atom. The Ca(1)-In(1) bond length is 0.19 Å. The Ca(1)-In(2) bond length is 3.80 Å. The Ca(1)-In(3) bond length is 3.43 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a single-bond geometry to one Ca(1), one In(2), and one In(3) atom. The In(1)-In(2) bond length is 3.53 Å. The In(1)-In(3) bond length is 3.30 Å. In the second In site, In(2) is bonded in a 5-coordinate geometry to one Ca(1), one In(1), and three equivalent In(3) atoms. There are a spread of In(2)-In(3) bond distances ranging from 2.79-3.24 Å. In the third In site, In(3) is bonded in a 5-coordinate geometry to one Ca(1), one In(1), and three equivalent In(2) atoms.