data_Sm(SiIr)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   137.36
_cell_angle_beta   137.36
_cell_angle_gamma   61.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(SiIr)2
_chemical_formula_sum   'Sm1 Si2 Ir2'
_cell_volume   88.49
_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
  Sm  Sm0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.11  0.0  0.49  1.0
  Si  Si2  1  0.0  0.11  0.49  1.0
  Ir  Ir3  1  0.0  0.0  0.29  1.0
  Ir  Ir4  1  0.0  0.0  0.66  1.0

data_Sm(SiIr)2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.8
_cell_angle_alpha   90.0
_cell_angle_beta   120.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sm(SiIr)2
_chemical_formula_sum   'Sm2 Si4 Ir4'
_cell_volume   176.98
_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
  Sm  Sm0  2  0.0  0.0  0.0  1.0
  Si  Si1  4  0.45  0.45  0.38  1.0
  Ir  Ir2  2  0.0  0.0  0.29  1.0
  Ir  Ir3  2  0.0  0.0  0.66  1.0

Sm Si Si Ir Ir