data_Sr2SnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   45.48
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SnIr
_chemical_formula_sum   'Sr2 Sn1 Ir1'
_cell_volume   125.04
_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  0.29  0.0  0.19  1.0
  Sr  Sr3  1  0.0  0.0  0.04  1.0
  Sn  Sn1  1  0.0  0.0  0.48  1.0
  Ir  Ir0  1  0.29  0.0  0.77  1.0

data_Sr2SnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.78
_cell_length_c   6.18
_cell_angle_alpha   112.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2SnIr
_chemical_formula_sum   'Sr2 Sn1 Ir1'
_cell_volume   125.04
_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  0.04  0.04  1.0
  Sr  Sr1  1  0.71  0.19  0.19  1.0
  Sn  Sn2  1  0.0  0.48  0.48  1.0
  Ir  Ir3  1  0.71  0.77  0.77  1.0

Sr Sr Sn Ir
Sr Sr Sn Ir 0 1 o o o 0 2 o o o 0 3 o o - 1 3 o o - 2 3 o o o 