data_Bi3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.41
_cell_length_b   9.41
_cell_length_c   9.41
_cell_angle_alpha   23.03
_cell_angle_beta   23.03
_cell_angle_gamma   23.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Bi3Ir
_chemical_formula_sum   'Bi3 Ir1'
_cell_volume   111.87
_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
  Bi  Bi0  1  0.0  0.0  0.44  1.0
  Bi  Bi1  1  0.0  0.0  0.73  1.0
  Bi  Bi2  1  0.0  0.0  0.03  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_Bi3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.51
_cell_length_b   3.76
_cell_length_c   9.41
_cell_angle_alpha   90.0
_cell_angle_beta   103.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Bi3Ir
_chemical_formula_sum   'Bi6 Ir2'
_cell_volume   223.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  -0.0  0.0  0.97  1.0
  Bi  Bi1  2  0.0  0.0  0.27  1.0
  Bi  Bi2  2  0.0  0.0  0.56  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

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