data_MnAl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   133.66
_cell_angle_beta   133.66
_cell_angle_gamma   67.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Si
_chemical_formula_sum   'Mn1 Al2 Si1'
_cell_volume   54.98
_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
  Mn  Mn2  1  0.0  0.0  0.94  1.0
  Al  Al0  1  0.87  0.0  0.97  1.0
  Al  Al1  1  0.0  0.87  0.97  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_MnAl2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   123.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAl2Si
_chemical_formula_sum   'Mn2 Al4 Si2'
_cell_volume   109.96
_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
  Mn  Mn0  2  0.0  0.0  0.94  1.0
  Al  Al1  4  0.07  0.07  0.1  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

Mn Al Al Si
Mn Al Al Si 0 3 o o + 1 3 + o + 2 3 o + + 