data_MgAlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   6.9
_cell_angle_alpha   149.93
_cell_angle_beta   149.42
_cell_angle_gamma   43.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlSe2
_chemical_formula_sum   'Mg1 Al1 Se2'
_cell_volume   83.58
_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
  Mg  Mg1  1  0.0  0.0  0.08  1.0
  Al  Al0  1  0.79  0.0  0.9  1.0
  Se  Se2  1  0.79  0.0  0.48  1.0
  Se  Se3  1  0.0  0.0  0.78  1.0

data_MgAlSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.58
_cell_length_b   3.64
_cell_length_c   6.9
_cell_angle_alpha   105.29
_cell_angle_beta   105.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlSe2
_chemical_formula_sum   'Mg1 Al1 Se2'
_cell_volume   83.58
_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
  Mg  Mg0  1  0.0  0.08  0.08  1.0
  Al  Al1  1  0.0  0.9  0.11  1.0
  Se  Se2  1  0.0  0.48  0.69  1.0
  Se  Se3  1  0.0  0.78  0.78  1.0

Mg Al Se Se