data_Na2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   4.76
_cell_angle_alpha   98.26
_cell_angle_beta   98.26
_cell_angle_gamma   29.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiIr
_chemical_formula_sum   'Na2 Ni1 Ir1'
_cell_volume   62.84
_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  0.02  0.0  0.54  1.0
  Na  Na2  1  0.37  0.0  0.17  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.7  0.0  0.35  1.0

data_Na2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.76
_cell_length_c   5.22
_cell_angle_alpha   98.26
_cell_angle_beta   104.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2NiIr
_chemical_formula_sum   'Na2 Ni1 Ir1'
_cell_volume   62.84
_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  0.17  0.37  1.0
  Na  Na1  1  0.0  0.54  0.02  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.35  0.7  1.0

Na Na Ni Ir