data_CaAlGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.05
_cell_angle_alpha   101.08
_cell_angle_beta   101.08
_cell_angle_gamma   44.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlGa2
_chemical_formula_sum   'Ca1 Al1 Ga2'
_cell_volume   87.73
_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  0.62  0.0  0.96  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.06  0.0  0.11  1.0
  Ga  Ga3  1  0.18  0.0  0.81  1.0

data_CaAlGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   4.59
_cell_length_c   6.05
_cell_angle_alpha   101.08
_cell_angle_beta   90.0
_cell_angle_gamma   112.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAlGa2
_chemical_formula_sum   'Ca1 Al1 Ga2'
_cell_volume   87.73
_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  0.38  0.04  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.82  0.19  1.0
  Ga  Ga3  1  0.0  0.94  0.89  1.0

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