data_NaIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIrBr2
_chemical_formula_sum   'Na1 Ir1 Br2'
_cell_volume   99.38
_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
  Ir  Ir2  1  0.0  0.0  0.72  1.0
  Br  Br0  1  0.92  0.0  0.11  1.0
  Br  Br1  1  0.92  0.0  0.34  1.0

data_NaIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.97
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaIrBr2
_chemical_formula_sum   'Na1 Ir1 Br2'
_cell_volume   99.38
_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  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.72  1.0
  Br  Br2  1  0.0  0.92  0.11  1.0
  Br  Br3  1  0.0  0.92  0.34  1.0

Na Ir Br Br