data_Mg2AlSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   2.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlSi
_chemical_formula_sum   'Mg2 Al1 Si1'
_cell_volume   72.42
_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  Mg1  1  0.47  0.08  0.48  1.0
  Mg  Mg2  1  0.47  0.92  0.48  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.95  0.0  0.0  1.0

data_Mg2AlSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   109.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2AlSi
_chemical_formula_sum   'Mg2 Al1 Si1'
_cell_volume   72.42
_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  0.48  0.47  0.08  1.0
  Mg  Mg1  1  0.48  0.47  0.92  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  -0.0  0.95  0.0  1.0

Mg Mg Al Si
Mg Mg Al Si 0 1 o - o 2 3 - o o 