data_Si2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   6.81
_cell_angle_alpha   101.56
_cell_angle_beta   101.56
_cell_angle_gamma   61.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrCl
_chemical_formula_sum   'Si2 Ir1 Cl1'
_cell_volume   81.82
_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  0.26  0.0  0.3  1.0
  Si  Si3  1  0.63  0.0  0.32  1.0
  Ir  Ir1  1  0.45  0.0  0.31  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Si2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   6.81
_cell_angle_alpha   78.44
_cell_angle_beta   78.44
_cell_angle_gamma   61.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2IrCl
_chemical_formula_sum   'Si2 Ir1 Cl1'
_cell_volume   81.82
_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  0.37  0.0  0.32  1.0
  Si  Si1  1  0.74  0.0  0.3  1.0
  Ir  Ir2  1  0.55  0.0  0.31  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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