data_MnAl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   141.88
_cell_angle_beta   126.92
_cell_angle_gamma   67.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Se
_chemical_formula_sum   'Mn1 Al2 Se1'
_cell_volume   58.58
_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  0.0  1.0
  Al  Al0  1  0.61  0.0  0.0  1.0
  Al  Al1  1  0.0  0.21  0.11  1.0
  Se  Se3  1  0.0  0.0  0.11  1.0

data_MnAl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.41
_cell_length_c   4.94
_cell_angle_alpha   116.54
_cell_angle_beta   109.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAl2Se
_chemical_formula_sum   'Mn1 Al2 Se1'
_cell_volume   58.58
_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  0.0  0.0  1.0
  Al  Al1  1  0.0  0.0  0.39  1.0
  Al  Al2  1  0.79  0.91  0.91  1.0
  Se  Se3  1  0.0  0.11  0.11  1.0

Mn Al Al Se