data_CaVIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVIn2
_chemical_formula_sum   'Ca1 V1 In2'
_cell_volume   95.78
_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  0.0  0.0  0.0  1.0
  V  V3  1  0.45  0.45  0.45  1.0
  In  In1  1  0.63  0.63  0.63  1.0
  In  In2  1  0.82  0.82  0.82  1.0

data_CaVIn2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   12.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaVIn2
_chemical_formula_sum   'Ca3 V3 In6'
_cell_volume   287.35
_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
  Ca  Ca0  3  0.0  0.0  0.0  1.0
  V  V1  3  0.0  0.0  0.55  1.0
  In  In2  3  0.0  0.0  0.18  1.0
  In  In3  3  0.0  0.0  0.37  1.0

Ca V In In
CaVIn2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to three equivalent V(1), one In(2), and three equivalent In(1) atoms. All Ca(1)-V(1) bond lengths are 3.29 Å. The Ca(1)-In(2) bond length is 2.32 Å. All Ca(1)-In(1) bond lengths are 3.00 Å. V(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), one In(1), and three equivalent In(2) atoms. The V(1)-In(1) bond length is 2.32 Å. All V(1)-In(2) bond lengths are 3.00 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to three equivalent Ca(1), one V(1), and one In(2) atom to form distorted corner-sharing InCa3VIn trigonal bipyramids. The In(1)-In(2) bond length is 2.32 Å. In the second In site, In(2) is bonded in a distorted single-bond geometry to one Ca(1), three equivalent V(1), and one In(1) atom.