data_Ge2BIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   140.52
_cell_angle_beta   118.79
_cell_angle_gamma   75.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2BIr
_chemical_formula_sum   'Ge2 B1 Ir1'
_cell_volume   55.32
_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  0.0  0.38  0.18  1.0
  Ge  Ge2  1  0.58  0.0  0.52  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.69  1.0

data_Ge2BIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   61.21
_cell_angle_beta   70.26
_cell_angle_gamma   70.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2BIr
_chemical_formula_sum   'Ge2 B1 Ir1'
_cell_volume   55.32
_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  0.18  0.0  0.2  1.0
  Ge  Ge1  1  0.94  0.58  0.48  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.69  -0.0  0.31  1.0

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