data_Na2MoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   146.61
_cell_angle_beta   133.64
_cell_angle_gamma   58.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MoIr
_chemical_formula_sum   'Na2 Mo1 Ir1'
_cell_volume   78.54
_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  Na2  1  0.0  0.3  0.54  1.0
  Na  Na3  1  0.68  0.0  0.56  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.1  1.0

data_Na2MoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.59
_cell_length_c   5.84
_cell_angle_alpha   113.18
_cell_angle_beta   106.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MoIr
_chemical_formula_sum   'Na2 Mo1 Ir1'
_cell_volume   78.54
_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  0.12  0.44  0.12  1.0
  Na  Na1  1  0.46  0.76  0.76  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.9  0.9  0.9  1.0

Na Na Mo Ir
Na Na Mo Ir 0 3 o o o 1 2 + o + 2 3 o o o 