data_MgAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlSi2
_chemical_formula_sum   'Mg1 Al1 Si2'
_cell_volume   66.39
_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  0.0  0.0  0.9  1.0
  Al  Al0  1  0.46  0.46  0.7  1.0
  Si  Si2  1  0.46  0.46  0.18  1.0
  Si  Si3  1  0.0  0.0  0.86  1.0

data_MgAlSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgAlSi2
_chemical_formula_sum   'Mg2 Al2 Si4'
_cell_volume   132.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.9  1.0
  Al  Al1  2  0.46  0.0  0.7  1.0
  Si  Si2  2  0.0  0.0  0.86  1.0
  Si  Si3  2  0.46  0.0  0.18  1.0

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