data_NaCaGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.9
_cell_angle_alpha   141.54
_cell_angle_beta   128.94
_cell_angle_gamma   65.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaGa2
_chemical_formula_sum   'Na1 Ca1 Ga2'
_cell_volume   97.8
_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
  Na  Na3  1  0.0  0.0  0.78  1.0
  Ca  Ca0  1  0.0  0.54  0.71  1.0
  Ga  Ga1  1  0.0  0.0  0.35  1.0
  Ga  Ga2  1  0.94  0.0  0.06  1.0

data_NaCaGa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   5.08
_cell_length_c   5.9
_cell_angle_alpha   115.53
_cell_angle_beta   109.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCaGa2
_chemical_formula_sum   'Na1 Ca1 Ga2'
_cell_volume   97.8
_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
  Na  Na0  1  0.22  0.22  0.22  1.0
  Ca  Ca1  1  0.29  0.83  0.83  1.0
  Ga  Ga2  1  0.65  0.65  0.65  1.0
  Ga  Ga3  1  0.88  0.94  0.88  1.0

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