data_ZnBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   4.71
_cell_angle_alpha   114.97
_cell_angle_beta   114.97
_cell_angle_gamma   35.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBIr2
_chemical_formula_sum   'Zn1 B1 Ir2'
_cell_volume   51.46
_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
  Zn  Zn3  1  0.3  0.0  0.11  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.65  0.0  0.88  1.0
  Ir  Ir2  1  0.95  0.0  0.34  1.0

data_ZnBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.56
_cell_length_c   4.71
_cell_angle_alpha   114.97
_cell_angle_beta   90.0
_cell_angle_gamma   107.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBIr2
_chemical_formula_sum   'Zn1 B1 Ir2'
_cell_volume   51.46
_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
  Zn  Zn0  1  0.0  0.7  0.89  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.05  0.66  1.0
  Ir  Ir3  1  0.0  0.35  0.12  1.0

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