data_CaGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   3.69
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGa
_chemical_formula_sum   'Ca2 Ga2'
_cell_volume   99.19
_cell_formula_units_Z   2
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  0.81  0.0  0.81  1.0
  Ca  Ca1  1  0.27  0.0  0.49  1.0
  Ga  Ga2  1  0.81  0.84  0.04  1.0
  Ga  Ga3  1  0.27  0.84  0.26  1.0

data_CaGa
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.08
_cell_length_b   3.69
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CaGa
_chemical_formula_sum   'Ca2 Ga2'
_cell_volume   99.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.23  0.0  0.34  1.0
  Ga  Ga1  2  0.23  0.84  0.11  1.0

Ca Ca Ga Ga