data_GeBIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   3.44
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeBIr2
_chemical_formula_sum   'Ge1 B1 Ir2'
_cell_volume   55.77
_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
  Ge  Ge1  1  0.39  0.72  0.56  1.0
  B  B0  1  0.0  0.0  0.12  1.0
  Ir  Ir2  1  0.0  0.0  0.81  1.0
  Ir  Ir3  1  0.39  0.72  0.06  1.0

data_GeBIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   3.44
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeBIr2
_chemical_formula_sum   'Ge1 B1 Ir2'
_cell_volume   55.77
_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
  Ge  Ge0  1  0.39  0.72  0.56  1.0
  B  B1  1  0.0  0.0  0.12  1.0
  Ir  Ir2  1  0.0  0.0  0.81  1.0
  Ir  Ir3  1  0.39  0.72  0.06  1.0

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