data_Ca2VGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   126.76
_cell_angle_beta   126.76
_cell_angle_gamma   78.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VGa
_chemical_formula_sum   'Ca2 V1 Ga1'
_cell_volume   95.72
_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  0.4  0.07  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.15  1.0
  Ga  Ga2  1  0.4  0.0  0.07  1.0

data_Ca2VGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.36
_cell_angle_alpha   116.62
_cell_angle_beta   116.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2VGa
_chemical_formula_sum   'Ca2 V1 Ga1'
_cell_volume   95.72
_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
  Ca  Ca1  1  0.33  0.4  0.33  1.0
  V  V2  1  0.85  0.0  0.85  1.0
  Ga  Ga3  1  0.93  0.0  0.33  1.0

Ca Ca V Ga
Ca2VGa crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one Ca(2), one V(1), and three equivalent Ga(1) atoms. The Ca(1)-Ca(2) bond length is 1.95 Å. The Ca(1)-V(1) bond length is 2.99 Å. There is one shorter (2.73 Å) and two longer (3.46 Å) Ca(1)-Ga(1) bond lengths. In the second Ca site, Ca(2) is bonded in a distorted single-bond geometry to one Ca(1), one V(1), and one Ga(1) atom. The Ca(2)-V(1) bond length is 0.79 Å. The Ca(2)-Ga(1) bond length is 1.95 Å. V(1) is bonded in a single-bond geometry to one Ca(1) and one Ca(2) atom. Ga(1) is bonded in a distorted single-bond geometry to one Ca(2) and three equivalent Ca(1) atoms.