data_Cr2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   3.67
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BIr
_chemical_formula_sum   'Cr2 B1 Ir1'
_cell_volume   44.78
_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
  Cr  Cr1  1  0.33  0.83  0.98  1.0
  Cr  Cr2  1  0.33  0.83  0.59  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.29  1.0

data_Cr2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   3.67
_cell_length_c   4.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2BIr
_chemical_formula_sum   'Cr2 B1 Ir1'
_cell_volume   44.78
_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
  Cr  Cr0  1  0.33  0.83  0.59  1.0
  Cr  Cr1  1  0.33  0.83  0.98  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.29  1.0

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