data_MgAl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   5.45
_cell_angle_alpha   135.17
_cell_angle_beta   135.17
_cell_angle_gamma   65.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Se
_chemical_formula_sum   'Mg1 Al2 Se1'
_cell_volume   79.15
_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  0.0  0.0  0.0  1.0
  Al  Al0  1  0.0  0.0  0.59  1.0
  Al  Al1  1  0.0  0.08  0.29  1.0
  Se  Se3  1  0.08  0.0  0.29  1.0

data_MgAl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.45
_cell_angle_alpha   112.41
_cell_angle_beta   112.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAl2Se
_chemical_formula_sum   'Mg1 Al2 Se1'
_cell_volume   79.15
_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  0.0  0.0  1.0
  Al  Al1  1  0.41  0.0  0.41  1.0
  Al  Al2  1  0.78  0.08  0.78  1.0
  Se  Se3  1  0.71  0.0  0.78  1.0

Mg Al Al Se