data_NaMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.14
_cell_angle_alpha   99.11
_cell_angle_beta   99.11
_cell_angle_gamma   32.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMo2Ir
_chemical_formula_sum   'Na1 Mo2 Ir1'
_cell_volume   65.88
_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  0.24  0.0  0.5  1.0
  Mo  Mo1  1  0.12  0.0  0.03  1.0
  Mo  Mo2  1  0.82  0.0  0.86  1.0
  Ir  Ir0  1  0.76  0.0  0.21  1.0

data_NaMo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.93
_cell_length_c   5.14
_cell_angle_alpha   99.11
_cell_angle_beta   90.0
_cell_angle_gamma   106.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMo2Ir
_chemical_formula_sum   'Na1 Mo2 Ir1'
_cell_volume   65.88
_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  0.76  0.5  1.0
  Mo  Mo1  1  0.0  0.18  0.14  1.0
  Mo  Mo2  1  0.0  0.88  0.97  1.0
  Ir  Ir3  1  0.0  0.24  0.79  1.0

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