data_Sr2SiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59
_cell_length_b   4.06
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SiIr
_chemical_formula_sum   'Sr2 Si1 Ir1'
_cell_volume   99.51
_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  0.8  0.03  0.78  1.0
  Sr  Sr3  1  0.8  0.03  0.04  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.41  1.0

data_Sr2SiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.06
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SiIr
_chemical_formula_sum   'Sr2 Si1 Ir1'
_cell_volume   99.51
_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  0.8  0.03  0.04  1.0
  Sr  Sr1  1  0.8  0.03  0.78  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.41  1.0

Sr Sr Si Ir
Sr Sr Si Ir 0 2 + o + 0 1 o o + 0 3 + o o 1 2 + o o 1 3 + o o 2 3 o o o 