data_Bi3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.93
_cell_length_b   6.93
_cell_length_c   4.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Ir
_chemical_formula_sum   'Bi6 Ir2'
_cell_volume   200.63
_cell_formula_units_Z   2
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  0.0  0.2  0.62  1.0
  Bi  Bi1  1  0.56  0.9  0.62  1.0
  Bi  Bi2  1  0.44  0.9  0.62  1.0
  Bi  Bi3  1  0.47  0.81  0.21  1.0
  Bi  Bi4  1  0.9  0.1  0.21  1.0
  Bi  Bi5  1  0.03  0.1  0.21  1.0
  Ir  Ir6  1  0.0  0.0  0.21  1.0
  Ir  Ir7  1  0.47  0.0  0.62  1.0

data_Bi3Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.82
_cell_length_b   6.93
_cell_length_c   6.93
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Bi3Ir
_chemical_formula_sum   'Bi6 Ir2'
_cell_volume   200.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.21  0.2  0.9  1.0
  Bi  Bi1  2  0.21  0.33  0.9  1.0
  Bi  Bi2  2  0.21  0.77  0.2  1.0
  Ir  Ir3  2  0.21  0.23  1.0  1.0

Bi Bi Bi Bi Bi Bi Ir Ir
Bi Bi Bi Bi Bi Bi Ir Ir 0 4 - o o 0 6 o o o 0 5 o o o 1 2 o o o 1 3 o o o 2 7 o + o 2 3 o o o 3 7 o + o 4 5 + o o 5 6 o o o 