data_MoIr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   3.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   143.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr5
_chemical_formula_sum   'Mo1 Ir5'
_cell_volume   88.15
_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
  Mo  Mo5  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.94  0.12  0.95  1.0
  Ir  Ir1  1  0.94  0.13  0.0  1.0
  Ir  Ir2  1  0.94  0.0  0.95  1.0
  Ir  Ir3  1  0.94  0.87  0.0  1.0
  Ir  Ir4  1  0.94  0.88  0.95  1.0

data_MoIr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.9
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   108.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoIr5
_chemical_formula_sum   'Mo1 Ir5'
_cell_volume   88.15
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.05  0.06  1.0
  Ir  Ir2  1  0.12  0.05  0.18  1.0
  Ir  Ir3  1  0.13  -0.0  0.19  1.0
  Ir  Ir4  1  0.87  -0.0  0.93  1.0
  Ir  Ir5  1  0.88  0.05  0.94  1.0

Mo Ir Ir Ir Ir Ir
Mo Ir Ir Ir Ir Ir 0 3 - o - 1 2 o o + 4 5 o o - 