data_SrTi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   4.02
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   99.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2Ir
_chemical_formula_sum   'Sr1 Ti2 Ir1'
_cell_volume   88.81
_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  Sr1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.35  0.01  0.48  1.0
  Ti  Ti3  1  0.44  0.01  0.74  1.0
  Ir  Ir0  1  0.37  0.0  0.61  1.0

data_SrTi2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.06
_cell_length_b   4.02
_cell_length_c   7.33
_cell_angle_alpha   90.0
_cell_angle_beta   99.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrTi2Ir
_chemical_formula_sum   'Sr1 Ti2 Ir1'
_cell_volume   88.81
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.35  0.0  0.48  1.0
  Ti  Ti2  1  0.44  0.0  0.74  1.0
  Ir  Ir3  1  0.37  0.0  0.61  1.0

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