data_SrIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   42.77
_cell_angle_beta   42.77
_cell_angle_gamma   42.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIn2Ir
_chemical_formula_sum   'Sr1 In2 Ir1'
_cell_volume   104.83
_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  0.0  0.0  0.53  1.0
  In  In1  1  0.0  0.0  0.63  1.0
  Ir  Ir2  1  0.0  0.0  0.58  1.0

data_SrIn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.97
_cell_length_b   4.6
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   114.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrIn2Ir
_chemical_formula_sum   'Sr2 In4 Ir2'
_cell_volume   209.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  In  In1  2  -0.0  0.0  0.53  1.0
  In  In2  2  0.0  0.0  0.63  1.0
  Ir  Ir3  2  -0.0  0.0  0.58  1.0

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