data_Ca2GaAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   5.24
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2GaAs
_chemical_formula_sum   'Ca2 Ga1 As1'
_cell_volume   101.56
_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  Ca1  1  0.85  0.85  0.85  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  0.7  0.7  0.7  1.0
  As  As0  1  0.55  0.55  0.55  1.0

data_Ca2GaAs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.24
_cell_length_b   5.24
_cell_length_c   12.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ca2GaAs
_chemical_formula_sum   'Ca6 Ga3 As3'
_cell_volume   304.67
_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
  Ca  Ca1  3  0.0  0.0  0.15  1.0
  Ga  Ga2  3  0.0  0.0  0.3  1.0
  As  As3  3  0.0  0.0  0.45  1.0

Ca Ca Ga As
Ca2GaAs crystallizes in the trigonal R3m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2), one Ga(1), and three equivalent As(1) atoms. The Ca(1)-Ca(2) bond length is 1.90 Å. The Ca(1)-Ga(1) bond length is 1.90 Å. All Ca(1)-As(1) bond lengths are 3.06 Å. In the second Ca site, Ca(2) is bonded to one Ca(1) and three equivalent Ga(1) atoms to form distorted corner-sharing CaCaGa3 trigonal pyramids. All Ca(2)-Ga(1) bond lengths are 3.06 Å. Ga(1) is bonded in a distorted linear geometry to one Ca(1), three equivalent Ca(2), and one As(1) atom. The Ga(1)-As(1) bond length is 1.90 Å. As(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Ga(1) atom.