data_CaAlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   3.04
_cell_angle_alpha   100.79
_cell_angle_beta   100.79
_cell_angle_gamma   114.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlGa2
_chemical_formula_sum   'Ca1 Al1 Ga2'
_cell_volume   84.09
_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  0.07  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.01  0.6  0.43  1.0
  Ga  Ga3  1  0.01  0.4  0.43  1.0

data_CaAlGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   114.71
_cell_angle_beta   100.79
_cell_angle_gamma   100.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlGa2
_chemical_formula_sum   'Ca1 Al1 Ga2'
_cell_volume   84.09
_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  0.07  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.43  0.01  0.6  1.0
  Ga  Ga3  1  0.43  0.01  0.4  1.0

Ca Al Ga Ga
Ca Al Ga Ga 0 1 o o o 2 3 o o o 