data_CaVIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVIn2
_chemical_formula_sum   'Ca1 V1 In2'
_cell_volume   91.7
_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  0.15  0.0  0.0  1.0
  In  In1  1  0.57  0.26  0.61  1.0
  In  In2  1  0.57  0.74  0.61  1.0

data_CaVIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   110.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaVIn2
_chemical_formula_sum   'Ca1 V1 In2'
_cell_volume   91.7
_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  V1  1  0.0  0.15  0.0  1.0
  In  In2  1  0.61  0.57  0.26  1.0
  In  In3  1  0.61  0.57  0.74  1.0

Ca V In In
CaVIn2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one V(1), one In(2), and two equivalent In(1) atoms. The Ca(1)-V(1) bond length is 0.80 Å. The Ca(1)-In(2) bond length is 2.60 Å. There is one shorter (3.38 Å) and one longer (3.71 Å) Ca(1)-In(1) bond length. V(1) is bonded in a single-bond geometry to one Ca(1) and two equivalent In(1) atoms. There is one shorter (2.60 Å) and one longer (3.03 Å) V(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 Ca(1), two equivalent V(1), two equivalent In(1), and two equivalent In(2) atoms. Both In(1)-In(1) bond lengths are 3.23 Å. There is one shorter (2.67 Å) and one longer (2.83 Å) In(1)-In(2) bond length. In the second In site, In(2) is bonded in a 1-coordinate geometry to one Ca(1) and two equivalent In(1) atoms.