data_SiBiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   137.78
_cell_angle_beta   137.78
_cell_angle_gamma   61.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBiIr2
_chemical_formula_sum   'Si1 Bi1 Ir2'
_cell_volume   69.14
_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  Si3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.93  0.0  0.31  1.0
  Ir  Ir1  1  0.0  0.0  0.62  1.0
  Ir  Ir2  1  0.0  0.93  0.31  1.0

data_SiBiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   5.37
_cell_angle_alpha   111.11
_cell_angle_beta   111.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiBiIr2
_chemical_formula_sum   'Si1 Bi1 Ir2'
_cell_volume   69.14
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.31  0.38  0.38  1.0
  Ir  Ir2  1  0.38  0.31  0.38  1.0
  Ir  Ir3  1  0.62  0.62  0.62  1.0

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