data_TiIr8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   95.75
_cell_angle_beta   95.75
_cell_angle_gamma   143.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr8
_chemical_formula_sum   'Ti1 Ir8'
_cell_volume   131.23
_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
  Ti  Ti8  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.72  0.0  0.0  1.0
  Ir  Ir1  1  0.5  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.72  0.0  1.0
  Ir  Ir3  1  0.75  0.75  0.0  1.0
  Ir  Ir4  1  0.36  0.64  0.94  1.0
  Ir  Ir5  1  0.0  0.5  0.0  1.0
  Ir  Ir6  1  0.64  0.36  0.94  1.0
  Ir  Ir7  1  0.36  0.36  0.94  1.0

data_TiIr8
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   11.63
_cell_length_c   6.13
_cell_angle_alpha   90.0
_cell_angle_beta   108.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIr8
_chemical_formula_sum   'Ti2 Ir16'
_cell_volume   262.45
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  4  0.0  0.36  0.06  1.0
  Ir  Ir2  4  0.14  0.14  -0.0  1.0
  Ir  Ir3  4  0.25  0.25  -0.0  1.0
  Ir  Ir4  2  0.14  0.5  0.06  1.0
  Ir  Ir5  2  0.25  0.0  -0.0  1.0

Ti Ir Ir Ir Ir Ir Ir Ir Ir