data_Si2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.87
_cell_angle_alpha   108.16
_cell_angle_beta   108.16
_cell_angle_gamma   53.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2BiIr
_chemical_formula_sum   'Si2 Bi1 Ir1'
_cell_volume   81.92
_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  0.51  1.0
  Si  Si3  1  0.44  0.0  0.68  1.0
  Bi  Bi0  1  0.37  0.0  0.64  1.0
  Ir  Ir1  1  0.51  0.0  0.42  1.0

data_Si2BiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.31
_cell_length_c   5.87
_cell_angle_alpha   108.16
_cell_angle_beta   90.0
_cell_angle_gamma   116.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2BiIr
_chemical_formula_sum   'Si2 Bi1 Ir1'
_cell_volume   81.92
_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  0.56  0.32  1.0
  Si  Si1  1  0.0  0.82  0.49  1.0
  Bi  Bi2  1  0.0  0.63  0.36  1.0
  Ir  Ir3  1  0.0  0.49  0.58  1.0

Si Si Bi Ir
Si Si Bi Ir 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 