data_CaNbGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   6.22
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   37.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbGa2
_chemical_formula_sum   'Ca1 Nb1 Ga2'
_cell_volume   85.17
_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  0.0  0.0  1.0
  Nb  Nb3  1  0.09  0.0  0.08  1.0
  Ga  Ga1  1  0.57  0.0  0.88  1.0
  Ga  Ga2  1  0.61  0.0  0.29  1.0

data_CaNbGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.77
_cell_length_c   6.22
_cell_angle_alpha   97.61
_cell_angle_beta   90.0
_cell_angle_gamma   108.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbGa2
_chemical_formula_sum   'Ca1 Nb1 Ga2'
_cell_volume   85.17
_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  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.91  0.92  1.0
  Ga  Ga2  1  0.0  0.39  0.71  1.0
  Ga  Ga3  1  0.0  0.43  0.12  1.0

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