data_NaGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   4.13
_cell_angle_alpha   105.75
_cell_angle_beta   105.75
_cell_angle_gamma   21.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGa2Ir
_chemical_formula_sum   'Na1 Ga2 Ir1'
_cell_volume   84.43
_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  0.95  0.0  0.67  1.0
  Ga  Ga0  1  0.01  0.0  0.03  1.0
  Ga  Ga1  1  0.94  0.0  0.3  1.0
  Ir  Ir2  1  0.6  0.0  0.94  1.0

data_NaGa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.13
_cell_length_c   7.54
_cell_angle_alpha   105.75
_cell_angle_beta   100.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGa2Ir
_chemical_formula_sum   'Na1 Ga2 Ir1'
_cell_volume   84.43
_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  0.0  0.67  0.95  1.0
  Ga  Ga1  1  0.0  0.03  0.01  1.0
  Ga  Ga2  1  0.0  0.3  0.94  1.0
  Ir  Ir3  1  0.0  0.94  0.6  1.0

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