data_SrIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   6.25
_cell_angle_alpha   110.52
_cell_angle_beta   110.52
_cell_angle_gamma   58.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIn2Ir
_chemical_formula_sum   'Sr1 In2 Ir1'
_cell_volume   105.22
_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  Sr3  1  0.0  0.0  0.0  1.0
  In  In0  1  0.11  0.0  0.63  1.0
  In  In1  1  0.47  0.0  0.09  1.0
  Ir  Ir2  1  0.79  0.0  0.86  1.0

data_SrIn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   4.64
_cell_length_c   6.25
_cell_angle_alpha   110.52
_cell_angle_beta   90.0
_cell_angle_gamma   119.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIn2Ir
_chemical_formula_sum   'Sr1 In2 Ir1'
_cell_volume   105.22
_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  0.0  0.0  1.0
  In  In1  1  0.0  0.53  0.91  1.0
  In  In2  1  0.0  0.89  0.37  1.0
  Ir  Ir3  1  0.0  0.21  0.14  1.0

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