data_MnAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   136.84
_cell_angle_beta   125.97
_cell_angle_gamma   71.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlSi2
_chemical_formula_sum   'Mn1 Al1 Si2'
_cell_volume   52.38
_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  0.0  0.0  0.72  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.69  0.0  0.91  1.0
  Si  Si3  1  0.0  0.08  0.82  1.0

data_MnAlSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.17
_cell_length_c   4.59
_cell_angle_alpha   117.02
_cell_angle_beta   111.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAlSi2
_chemical_formula_sum   'Mn1 Al1 Si2'
_cell_volume   52.38
_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  0.28  0.28  0.28  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.18  0.27  0.27  1.0
  Si  Si3  1  0.78  0.09  0.78  1.0

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