data_TiIrNO2
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   TiIrNO2
_chemical_formula_sum   'Ti1 Ir1 N1 O2'
_cell_volume   61.75
_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
  Ti  Ti0  1  0.5  0.5  0.42  1.0
  Ir  Ir1  1  0.0  0.0  0.24  1.0
  N  N2  1  0.0  0.5  0.25  1.0
  O  O3  1  0.5  0.0  0.3  1.0
  O  O4  1  0.5  0.5  0.85  1.0

Ti Ir N O O
data_TiIrNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   3.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIrNO2
_chemical_formula_sum   'Ti1 Ir1 N1 O2'
_cell_volume   61.75
_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
  Ti  Ti1  1  0.42  0.5  0.5  1.0
  Ir  Ir0  1  0.24  0.0  0.0  1.0
  N  N2  1  0.25  0.0  0.5  1.0
  O  O3  1  0.3  0.5  0.0  1.0
  O  O4  1  0.85  0.5  0.5  1.0
