data_SrMo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.41
_cell_angle_alpha   102.32
_cell_angle_beta   102.32
_cell_angle_gamma   33.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMo2Ir
_chemical_formula_sum   'Sr1 Mo2 Ir1'
_cell_volume   85.91
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.45  0.0  0.38  1.0
  Mo  Mo2  1  0.69  0.0  0.89  1.0
  Ir  Ir0  1  0.57  0.0  0.64  1.0

data_SrMo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.4
_cell_length_c   5.41
_cell_angle_alpha   102.32
_cell_angle_beta   90.0
_cell_angle_gamma   106.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMo2Ir
_chemical_formula_sum   'Sr1 Mo2 Ir1'
_cell_volume   85.91
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.31  0.11  1.0
  Mo  Mo2  1  0.0  0.55  0.62  1.0
  Ir  Ir3  1  0.0  0.43  0.36  1.0

Sr Mo Mo Ir