data_LaGeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88
_cell_length_b   7.88
_cell_length_c   7.88
_cell_angle_alpha   148.04
_cell_angle_beta   148.04
_cell_angle_gamma   45.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGeIr
_chemical_formula_sum   'La2 Ge2 Ir2'
_cell_volume   136.4
_cell_formula_units_Z   2
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
  La  La0  1  0.17  0.0  0.23  1.0
  La  La1  1  0.0  0.0  0.86  1.0
  Ge  Ge2  1  0.0  0.17  0.02  1.0
  Ge  Ge3  1  0.0  0.0  0.4  1.0
  Ir  Ir4  1  0.17  0.0  0.22  1.0
  Ir  Ir5  1  0.0  0.0  0.85  1.0

data_LaGeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   7.88
_cell_angle_alpha   105.98
_cell_angle_beta   105.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaGeIr
_chemical_formula_sum   'La2 Ge2 Ir2'
_cell_volume   136.4
_cell_formula_units_Z   2
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
  La  La0  1  0.14  0.0  0.14  1.0
  La  La1  1  0.77  0.0  0.93  1.0
  Ge  Ge2  1  0.14  0.17  0.14  1.0
  Ge  Ge3  1  0.6  0.0  0.6  1.0
  Ir  Ir4  1  0.15  0.0  0.15  1.0
  Ir  Ir5  1  0.78  0.0  0.95  1.0

La La Ge Ge Ir Ir
La La Ge Ge Ir Ir 0 4 o o o 0 3 o o o 1 5 o o o 1 2 o o + 2 5 o o - 3 4 o o o 