data_Bi4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.34
_cell_length_b   9.34
_cell_length_c   9.34
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi4Ir
_chemical_formula_sum   'Bi16 Ir4'
_cell_volume   627.56
_cell_formula_units_Z   4
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
  Bi  Bi0  1  0.55  0.55  0.55  1.0
  Bi  Bi1  1  0.15  0.85  0.85  1.0
  Bi  Bi2  1  0.85  0.15  0.85  1.0
  Bi  Bi3  1  0.85  0.85  0.15  1.0
  Bi  Bi4  1  0.0  0.0  0.46  1.0
  Bi  Bi5  1  0.0  0.0  0.33  1.0
  Bi  Bi6  1  0.0  0.46  0.0  1.0
  Bi  Bi7  1  0.0  0.33  0.0  1.0
  Bi  Bi8  1  0.46  0.0  0.0  1.0
  Bi  Bi9  1  0.33  0.0  0.0  1.0
  Bi  Bi10  1  0.39  0.0  0.7  1.0
  Bi  Bi11  1  0.0  0.39  0.7  1.0
  Bi  Bi12  1  0.0  0.7  0.39  1.0
  Bi  Bi13  1  0.39  0.7  0.0  1.0
  Bi  Bi14  1  0.7  0.39  0.0  1.0
  Bi  Bi15  1  0.7  0.0  0.39  1.0
  Ir  Ir16  1  0.95  0.95  0.95  1.0
  Ir  Ir17  1  0.56  0.44  0.44  1.0
  Ir  Ir18  1  0.44  0.56  0.44  1.0
  Ir  Ir19  1  0.44  0.44  0.56  1.0

data_Bi4Ir
_symmetry_space_group_name_H-M   R3m
_cell_length_a   15.25
_cell_length_b   15.25
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Bi4Ir
_chemical_formula_sum   'Bi48 Ir12'
_cell_volume   1882.67
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Bi  Bi0  18  0.0  0.3  0.7  1.0
  Bi  Bi1  9  0.18  0.36  0.82  1.0
  Bi  Bi2  9  0.21  0.1  0.95  1.0
  Bi  Bi3  9  0.22  0.11  0.11  1.0
  Bi  Bi4  3  0.0  0.0  0.55  1.0
  Ir  Ir5  9  0.08  0.04  0.48  1.0
  Ir  Ir6  3  0.0  0.0  0.95  1.0

Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Bi Ir Ir Ir Ir