data_NaNiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   153.95
_cell_angle_beta   138.31
_cell_angle_gamma   49.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiIr
_chemical_formula_sum   'Na1 Ni1 Ir1'
_cell_volume   52.38
_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  Na1  1  0.0  0.0  0.8  1.0
  Ni  Ni2  1  0.0  0.0  0.96  1.0
  Ir  Ir0  1  0.0  0.0  0.72  1.0

data_NaNiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   4.02
_cell_length_c   5.65
_cell_angle_alpha   110.85
_cell_angle_beta   103.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNiIr
_chemical_formula_sum   'Na1 Ni1 Ir1'
_cell_volume   52.38
_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  0.2  0.2  0.2  1.0
  Ni  Ni1  1  0.04  0.04  0.04  1.0
  Ir  Ir2  1  0.28  0.28  0.28  1.0

Na Ni Ir
Na Ni Ir 0 2 o o o 0 1 o o o 