data_Sr8Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.4
_cell_length_b   10.4
_cell_length_c   10.4
_cell_angle_alpha   92.27
_cell_angle_beta   92.27
_cell_angle_gamma   157.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr8Ir
_chemical_formula_sum   'Sr8 Ir1'
_cell_volume   429.51
_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  Sr1  1  0.79  0.21  0.07  1.0
  Sr  Sr2  1  0.21  0.79  0.07  1.0
  Sr  Sr3  1  0.81  0.0  0.0  1.0
  Sr  Sr4  1  0.79  0.79  0.07  1.0
  Sr  Sr5  1  0.0  0.81  0.0  1.0
  Sr  Sr6  1  0.42  0.42  0.0  1.0
  Sr  Sr7  1  0.6  0.0  0.0  1.0
  Sr  Sr8  1  0.0  0.6  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.0  1.0

data_Sr8Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   20.37
_cell_length_c   10.4
_cell_angle_alpha   90.0
_cell_angle_beta   101.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr8Ir
_chemical_formula_sum   'Sr16 Ir2'
_cell_volume   859.01
_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  4  0.07  0.21  0.07  1.0
  Sr  Sr1  4  0.1  0.1  -0.0  1.0
  Sr  Sr2  4  0.2  0.2  -0.0  1.0
  Sr  Sr3  2  0.08  0.5  0.0  1.0
  Sr  Sr4  2  0.28  0.0  0.07  1.0
  Ir  Ir5  2  0.0  0.0  0.0  1.0

Sr Sr Sr Sr Sr Sr Sr Sr Ir
Sr Sr Sr Sr Sr Sr Sr Sr Ir 0 6 o o o 0 2 o o o 1 7 o o o 1 4 o o o 2 6 o o o 2 3 o - o 2 8 + o o 3 8 + + o 3 4 + o o 3 5 o o o 4 8 o + o 4 7 o o o 5 8 o o o 