data_MgAl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.62
_cell_angle_alpha   115.34
_cell_angle_beta   115.34
_cell_angle_gamma   46.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Se
_chemical_formula_sum   'Mg1 Al2 Se1'
_cell_volume   87.55
_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  Mg2  1  0.92  0.0  0.99  1.0
  Al  Al0  1  0.65  0.0  0.33  1.0
  Al  Al1  1  0.25  0.0  0.27  1.0
  Se  Se3  1  0.46  0.0  0.22  1.0

data_MgAl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.55
_cell_length_c   6.23
_cell_angle_alpha   74.05
_cell_angle_beta   73.33
_cell_angle_gamma   66.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Se
_chemical_formula_sum   'Mg1 Al2 Se1'
_cell_volume   87.55
_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  Mg0  1  0.0  0.93  0.99  1.0
  Al  Al1  1  0.0  0.33  0.33  1.0
  Al  Al2  1  0.0  0.98  0.27  1.0
  Se  Se3  1  0.0  0.25  0.22  1.0

Mg Al Al Se
Mg Al Al Se 0 2 + o + 1 3 o o o 2 3 o o o 