data_FeSiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   8.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiIr2
_chemical_formula_sum   'Fe1 Si1 Ir2'
_cell_volume   56.32
_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  0.0  0.0  0.01  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.51  0.0  0.16  1.0
  Ir  Ir2  1  0.51  0.0  0.85  1.0

data_FeSiIr2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.77
_cell_length_b   8.02
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   113.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   FeSiIr2
_chemical_formula_sum   'Fe1 Si1 Ir2'
_cell_volume   56.32
_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
  Fe  Fe0  1  0.0  0.99  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.5  0.15  0.0  1.0
  Ir  Ir3  1  0.5  0.84  0.0  1.0

Fe Si Ir Ir
Fe Si Ir Ir 0 1 o o o 0 2 o o o 0 2 - o o 0 3 o o - 0 3 - o - 1 2 o o o 1 2 - o o 1 3 o o - 1 3 - o - 