data_TiIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   148.49
_cell_angle_beta   148.49
_cell_angle_gamma   45.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIr4
_chemical_formula_sum   'Ti1 Ir4'
_cell_volume   82.83
_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
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.83  0.0  0.11  1.0
  Ir  Ir1  1  0.0  0.0  0.01  1.0
  Ir  Ir2  1  0.0  0.0  0.41  1.0
  Ir  Ir3  1  0.0  0.83  0.11  1.0

data_TiIr4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   6.73
_cell_angle_alpha   90.0
_cell_angle_beta   112.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIr4
_chemical_formula_sum   'Ti2 Ir8'
_cell_volume   165.67
_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  0.19  0.09  0.28  1.0
  Ir  Ir2  2  0.01  0.0  0.01  1.0
  Ir  Ir3  2  0.41  0.0  0.41  1.0

Ti Ir Ir Ir Ir
Ti Ir Ir Ir Ir 0 2 o o o 1 4 + - o 1 3 + o o 3 4 o - o 