data_NaGeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   2.9
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaGeIr2
_chemical_formula_sum   'Na1 Ge1 Ir2'
_cell_volume   67.17
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.0  0.5  1.0
  Ir  Ir1  1  0.51  0.0  0.41  1.0
  Ir  Ir2  1  0.51  0.0  0.59  1.0

data_NaGeIr2
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   2.9
_cell_length_b   9.0
_cell_length_c   2.9
_cell_angle_alpha   90.0
_cell_angle_beta   117.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   NaGeIr2
_chemical_formula_sum   'Na1 Ge1 Ir2'
_cell_volume   67.17
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.0  0.0  1.0
  Ge  Ge1  1  0.0  0.5  0.0  1.0
  Ir  Ir2  2  0.5  0.41  0.0  1.0

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