data_Co2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   4.36
_cell_angle_alpha   119.29
_cell_angle_beta   119.29
_cell_angle_gamma   37.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2BIr
_chemical_formula_sum   'Co2 B1 Ir1'
_cell_volume   43.06
_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
  Co  Co1  1  0.59  0.0  0.72  1.0
  Co  Co2  1  0.54  0.0  0.04  1.0
  B  B0  1  0.74  0.0  0.33  1.0
  Ir  Ir3  1  0.21  0.0  0.25  1.0

data_Co2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.36
_cell_length_c   4.37
_cell_angle_alpha   119.29
_cell_angle_beta   108.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2BIr
_chemical_formula_sum   'Co2 B1 Ir1'
_cell_volume   43.06
_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
  Co  Co0  1  0.0  0.04  0.54  1.0
  Co  Co1  1  0.0  0.72  0.59  1.0
  B  B2  1  0.0  0.33  0.74  1.0
  Ir  Ir3  1  0.0  0.25  0.21  1.0

Co Co B Ir
Co Co B Ir 0 1 o o + 0 3 o o o 1 2 o o o 1 3 o o o 2 3 + o o 2 3 o o o 