data_Sr2FeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   3.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2FeIr
_chemical_formula_sum   'Sr2 Fe1 Ir1'
_cell_volume   93.5
_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  Sr2  1  0.79  0.19  0.81  1.0
  Sr  Sr3  1  0.79  0.81  0.81  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.57  0.0  0.0  1.0

data_Sr2FeIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.61
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sr2FeIr
_chemical_formula_sum   'Sr2 Fe1 Ir1'
_cell_volume   93.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.81  0.19  0.79  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  -0.0  0.0  0.57  1.0

Sr Sr Fe Ir
Sr Sr Fe Ir 0 3 o o + 0 2 + o + 0 1 o - o 1 3 o + + 1 2 + + + 