data_YBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   135.19
_cell_angle_beta   135.19
_cell_angle_gamma   65.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBIr2
_chemical_formula_sum   'Y1 B1 Ir2'
_cell_volume   61.47
_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
  Y  Y3  1  0.0  0.91  0.11  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.91  0.0  0.11  1.0
  Ir  Ir2  1  0.0  0.0  0.22  1.0

data_YBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   5.01
_cell_angle_alpha   112.4
_cell_angle_beta   112.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBIr2
_chemical_formula_sum   'Y1 B1 Ir2'
_cell_volume   61.47
_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
  Y  Y0  1  0.8  0.91  0.8  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.78  0.0  0.78  1.0
  Ir  Ir3  1  0.89  0.0  0.8  1.0

Y B Ir Ir
Y B Ir Ir 0 3 o + o 0 1 o + o 1 2 - o o 1 3 o o o 2 3 + o o 