data_MnAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   2.78
_cell_angle_alpha   92.35
_cell_angle_beta   92.35
_cell_angle_gamma   109.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlSi2
_chemical_formula_sum   'Mn1 Al1 Si2'
_cell_volume   53.25
_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  Mn1  1  0.6  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.2  0.85  0.39  1.0
  Si  Si3  1  0.2  0.15  0.39  1.0

data_MnAlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.52
_cell_length_c   4.52
_cell_angle_alpha   109.89
_cell_angle_beta   92.35
_cell_angle_gamma   92.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlSi2
_chemical_formula_sum   'Mn1 Al1 Si2'
_cell_volume   53.25
_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  Mn0  1  0.0  0.6  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.39  0.2  0.15  1.0
  Si  Si3  1  0.39  0.2  0.85  1.0

Mn Al Si Si