data_Si2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   4.43
_cell_angle_alpha   111.7
_cell_angle_beta   111.7
_cell_angle_gamma   28.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrCl
_chemical_formula_sum   'Si2 Ir1 Cl1'
_cell_volume   64.64
_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
  Si  Si2  1  0.18  0.0  0.18  1.0
  Si  Si3  1  0.82  0.0  0.18  1.0
  Ir  Ir1  1  0.58  0.0  0.87  1.0
  Cl  Cl0  1  0.53  0.0  0.91  1.0

data_Si2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.43
_cell_length_c   5.73
_cell_angle_alpha   111.7
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrCl
_chemical_formula_sum   'Si2 Ir1 Cl1'
_cell_volume   64.64
_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
  Si  Si0  1  0.0  0.18  0.18  1.0
  Si  Si1  1  0.0  0.18  0.82  1.0
  Ir  Ir2  1  0.0  0.87  0.58  1.0
  Cl  Cl3  1  0.0  0.91  0.53  1.0

Si Si Ir Cl
Si Si Ir Cl 0 1 - o o 1 3 o o - 1 2 o o - 2 3 o o o 