data_NaCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   2.65
_cell_angle_alpha   103.39
_cell_angle_beta   103.39
_cell_angle_gamma   120.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuIr2
_chemical_formula_sum   'Na1 Cu1 Ir2'
_cell_volume   59.77
_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
  Cu  Cu0  1  0.7  0.0  0.0  1.0
  Ir  Ir1  1  0.73  0.64  0.17  1.0
  Ir  Ir2  1  0.73  0.36  0.17  1.0

data_NaCuIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   4.77
_cell_length_c   5.44
_cell_angle_alpha   115.6
_cell_angle_beta   103.39
_cell_angle_gamma   91.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuIr2
_chemical_formula_sum   'Na1 Cu1 Ir2'
_cell_volume   59.77
_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
  Cu  Cu1  1  0.0  0.0  0.7  1.0
  Ir  Ir2  1  0.53  0.36  0.09  1.0
  Ir  Ir3  1  0.81  0.64  0.37  1.0

Na Cu Ir Ir
Na Cu Ir Ir 0 2 - - o 0 1 - o o 1 3 o o o 2 3 o o o 