data_Ca(AlGa)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   140.2
_cell_angle_beta   140.2
_cell_angle_gamma   57.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(AlGa)2
_chemical_formula_sum   'Ca1 Al2 Ga2'
_cell_volume   101.45
_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
  Al  Al1  1  0.0  0.14  0.76  1.0
  Al  Al2  1  0.14  0.0  0.76  1.0
  Ga  Ga3  1  0.0  0.0  0.27  1.0
  Ga  Ga4  1  0.0  0.0  0.77  1.0

data_Ca(AlGa)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   118.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca(AlGa)2
_chemical_formula_sum   'Ca2 Al4 Ga4'
_cell_volume   202.91
_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  2  0.0  0.0  0.0  1.0
  Al  Al1  4  0.07  0.07  0.38  1.0
  Ga  Ga2  2  0.0  0.0  0.23  1.0
  Ga  Ga3  2  0.0  0.0  0.73  1.0

Ca Al Al Ga Ga