data_CaAl2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   131.86
_cell_angle_beta   131.59
_cell_angle_gamma   70.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Ga
_chemical_formula_sum   'Ca1 Al2 Ga1'
_cell_volume   81.97
_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  Ca2  1  0.0  0.0  0.36  1.0
  Al  Al0  1  0.0  0.0  0.62  1.0
  Al  Al1  1  0.17  0.0  0.17  1.0
  Ga  Ga3  1  0.0  0.18  0.19  1.0

data_CaAl2Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.36
_cell_length_c   5.32
_cell_angle_alpha   114.2
_cell_angle_beta   114.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2Ga
_chemical_formula_sum   'Ca1 Al2 Ga1'
_cell_volume   81.97
_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  0.36  0.36  1.0
  Al  Al1  1  0.0  0.17  0.01  1.0
  Al  Al2  1  0.0  0.62  0.62  1.0
  Ga  Ga3  1  0.82  0.01  0.01  1.0

Ca Al Al Ga