data_CaAlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.61
_cell_angle_alpha   102.04
_cell_angle_beta   102.04
_cell_angle_gamma   42.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlGa2
_chemical_formula_sum   'Ca1 Al1 Ga2'
_cell_volume   87.45
_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  Ca1  1  0.46  0.0  0.31  1.0
  Al  Al0  1  0.94  0.0  0.14  1.0
  Ga  Ga2  1  0.73  0.0  0.21  1.0
  Ga  Ga3  1  0.36  0.0  0.02  1.0

data_CaAlGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.86
_cell_length_c   5.61
_cell_angle_alpha   102.04
_cell_angle_beta   90.0
_cell_angle_gamma   111.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlGa2
_chemical_formula_sum   'Ca1 Al1 Ga2'
_cell_volume   87.45
_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  0.54  0.69  1.0
  Al  Al1  1  0.0  0.06  0.86  1.0
  Ga  Ga2  1  0.0  0.27  0.79  1.0
  Ga  Ga3  1  0.0  0.64  0.98  1.0

Ca Al Ga Ga