data_FeSnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.75
_cell_length_c   2.99
_cell_angle_alpha   75.27
_cell_angle_beta   74.58
_cell_angle_gamma   30.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSnIr
_chemical_formula_sum   'Fe1 Sn1 Ir1'
_cell_volume   48.01
_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
  Fe  Fe0  1  0.09  0.14  0.08  1.0
  Sn  Sn2  1  0.09  0.14  0.58  1.0
  Ir  Ir1  1  0.09  0.14  0.05  1.0

data_FeSnIr
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   2.99
_cell_length_b   10.71
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   FeSnIr
_chemical_formula_sum   'Fe2 Sn2 Ir2'
_cell_volume   96.04
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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
  Fe  Fe0  2  0.0  0.0  0.78  1.0
  Sn  Sn1  2  0.0  0.0  0.28  1.0
  Ir  Ir2  2  0.0  0.0  0.81  1.0

Fe Sn Ir
Fe Sn Ir 0 2 o o o 0 1 o o o 0 1 o o - 1 2 o o o 1 2 o o + 