data_CaInGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInGa2
_chemical_formula_sum   'Ca1 In1 Ga2'
_cell_volume   93.83
_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
  In  In3  1  0.41  0.41  0.41  1.0
  Ga  Ga1  1  0.61  0.61  0.61  1.0
  Ga  Ga2  1  0.8  0.8  0.8  1.0

data_CaInGa2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   12.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaInGa2
_chemical_formula_sum   'Ca3 In3 Ga6'
_cell_volume   281.48
_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
  In  In1  3  0.0  0.0  0.59  1.0
  Ga  Ga2  3  0.0  0.0  0.2  1.0
  Ga  Ga3  3  0.0  0.0  0.39  1.0

Ca In Ga Ga
Ca In Ga Ga 0 3 - - - 0 3 - - o 0 3 o - - 0 3 - o - 0 2 - - o 0 2 - o - 0 2 o - - 0 1 - o o 0 1 o - o 0 1 o o - 1 2 o - o 1 2 - o o 1 2 o o - 1 2 o o o 1 3 - o o 1 3 o - o 1 3 o o - 2 3 o o o 
CaInGa2 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 1-coordinate geometry to three equivalent In(1), one Ga(2), and three equivalent Ga(1) atoms. All Ca(1)-In(1) bond lengths are 3.10 Å. The Ca(1)-Ga(2) bond length is 2.46 Å. All Ca(1)-Ga(1) bond lengths are 3.04 Å. In(1) is bonded in a 7-coordinate geometry to three equivalent Ca(1), one Ga(1), and three equivalent Ga(2) atoms. The In(1)-Ga(1) bond length is 2.46 Å. All In(1)-Ga(2) bond lengths are 3.04 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three equivalent Ca(1), one In(1), and one Ga(2) atom to form distorted corner-sharing GaCa3InGa trigonal bipyramids. The Ga(1)-Ga(2) bond length is 2.46 Å. In the second Ga site, Ga(2) is bonded in a distorted single-bond geometry to one Ca(1), three equivalent In(1), and one Ga(1) atom.