data_Mg(AlSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   31.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(AlSe2)2
_chemical_formula_sum   'Mg1 Al2 Se4'
_cell_volume   410.51
_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  0.67  0.33  0.44  1.0
  Al  Al1  1  0.0  0.0  0.32  1.0
  Al  Al2  1  0.33  0.67  0.56  1.0
  Se  Se3  1  0.0  0.0  0.39  1.0
  Se  Se4  1  0.67  0.33  0.59  1.0
  Se  Se5  1  0.67  0.33  0.29  1.0
  Se  Se6  1  0.33  0.67  0.49  1.0

Mg Al Al Se Se Se Se 0 3 o o o 0 3 + o o 0 3 + + o 0 6 o o o 0 6 o - o 0 6 + o o 1 5 - o o 1 5 - - o 1 5 o o o 1 3 o o o 2 4 - o o 2 4 o o o 2 4 o + o 2 6 o o o 
data_Mg(AlSe2)2
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   31.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   Mg(AlSe2)2
_chemical_formula_sum   'Mg1 Al2 Se4'
_cell_volume   410.51
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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  2  0.33  0.67  0.88  1.0
  Se  Se2  2  0.0  0.0  0.15  1.0
  Se  Se3  2  0.33  0.67  0.95  1.0
