data_MgGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   3.07
_cell_angle_alpha   106.26
_cell_angle_beta   106.26
_cell_angle_gamma   115.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGe2Ir
_chemical_formula_sum   'Mg1 Ge2 Ir1'
_cell_volume   67.04
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.62  0.25  0.31  1.0
  Ge  Ge1  1  0.62  0.75  0.31  1.0
  Ir  Ir2  1  0.85  0.0  0.0  1.0

data_MgGe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.85
_cell_length_c   5.33
_cell_angle_alpha   116.77
_cell_angle_beta   106.26
_cell_angle_gamma   90.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGe2Ir
_chemical_formula_sum   'Mg1 Ge2 Ir1'
_cell_volume   67.04
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ge  Ge1  1  0.05  0.75  0.37  1.0
  Ge  Ge2  1  0.56  0.25  0.87  1.0
  Ir  Ir3  1  -0.0  0.0  0.85  1.0

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