data_Ca2YGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YGa
_chemical_formula_sum   'Ca2 Y1 Ga1'
_cell_volume   115.28
_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  0.37  0.0  0.57  1.0
  Ca  Ca1  1  0.0  0.37  0.57  1.0
  Y  Y3  1  0.37  0.37  0.0  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0

data_Ca2YGa
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2YGa
_chemical_formula_sum   'Ca4 Y2 Ga2'
_cell_volume   230.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.18  0.18  0.57  1.0
  Y  Y1  2  0.37  0.0  0.0  1.0
  Ga  Ga2  2  0.0  0.0  0.0  1.0

Ca Ca Y Ga
Ca Ca Y Ga 0 3 o o + 0 1 o o o 0 2 o o + 1 3 o o + 1 2 o o + 2 3 o o o 
Ca2YGa crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 4-coordinate geometry to one Ca(1), one Y(1), and two equivalent Ga(1) atoms. The Ca(1)-Ca(1) bond length is 2.46 Å. The Ca(1)-Y(1) bond length is 2.80 Å. There is one shorter (2.80 Å) and one longer (3.42 Å) Ca(1)-Ga(1) bond length. Y(1) is bonded in a 1-coordinate geometry to two equivalent Ca(1) and three equivalent Ga(1) atoms. There is one shorter (2.46 Å) and two longer (3.46 Å) Y(1)-Ga(1) bond lengths. Ga(1) is bonded in a 7-coordinate geometry to four equivalent Ca(1) and three equivalent Y(1) atoms.