data_BiBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   30.33
_cell_angle_beta   30.33
_cell_angle_gamma   30.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BiBIr2
_chemical_formula_sum   'Bi1 B1 Ir2'
_cell_volume   65.22
_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  Bi1  1  0.0  0.0  0.45  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.55  1.0
  Ir  Ir3  1  0.0  0.0  0.35  1.0

data_BiBIr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   3.46
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   107.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BiBIr2
_chemical_formula_sum   'Bi2 B2 Ir4'
_cell_volume   130.44
_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  0.55  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.45  1.0
  Ir  Ir3  2  0.0  0.0  0.65  1.0

Bi B Ir Ir
Bi B Ir Ir 0 3 o o o 0 2 o o o 1 3 o o o 