data_AlSiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.68
_cell_angle_alpha   150.92
_cell_angle_beta   150.92
_cell_angle_gamma   41.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSiIr
_chemical_formula_sum   'Al1 Si1 Ir1'
_cell_volume   43.13
_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
  Al  Al0  1  0.0  0.0  0.55  1.0
  Si  Si2  1  0.0  0.0  0.22  1.0
  Ir  Ir1  1  0.0  0.0  0.46  1.0

data_AlSiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   110.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlSiIr
_chemical_formula_sum   'Al2 Si2 Ir2'
_cell_volume   86.26
_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
  Al  Al0  2  0.0  0.0  0.45  1.0
  Si  Si1  2  0.0  0.0  0.78  1.0
  Ir  Ir2  2  0.0  0.0  0.54  1.0

Al Si Ir
Al Si Ir 0 2 o o o 1 2 o o o 