data_MgGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.98
_cell_angle_alpha   105.79
_cell_angle_beta   105.79
_cell_angle_gamma   115.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGa2Ir
_chemical_formula_sum   'Mg1 Ga2 Ir1'
_cell_volume   64.59
_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
  Ga  Ga0  1  0.41  0.23  0.0  1.0
  Ga  Ga1  1  0.41  0.77  0.0  1.0
  Ir  Ir2  1  0.83  0.0  0.0  1.0

data_MgGa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.87
_cell_length_c   5.28
_cell_angle_alpha   117.07
_cell_angle_beta   105.79
_cell_angle_gamma   91.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGa2Ir
_chemical_formula_sum   'Mg1 Ga2 Ir1'
_cell_volume   64.59
_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
  Ga  Ga1  1  0.23  0.23  0.64  1.0
  Ga  Ga2  1  0.77  0.77  0.18  1.0
  Ir  Ir3  1  0.0  0.0  0.83  1.0

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