data_Ni2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   146.85
_cell_angle_beta   129.65
_cell_angle_gamma   61.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BIr
_chemical_formula_sum   'Ni2 B1 Ir1'
_cell_volume   41.93
_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
  Ni  Ni2  1  0.33  0.0  0.65  1.0
  Ni  Ni3  1  0.0  0.98  0.35  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.0  0.99  1.0

data_Ni2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   3.96
_cell_length_c   4.65
_cell_angle_alpha   115.17
_cell_angle_beta   106.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2BIr
_chemical_formula_sum   'Ni2 B1 Ir1'
_cell_volume   41.93
_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
  Ni  Ni0  1  0.65  0.63  0.63  1.0
  Ni  Ni1  1  0.68  0.35  0.68  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.01  0.01  0.01  1.0

Ni Ni B Ir