data_Ba2AlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   126.04
_cell_angle_beta   126.04
_cell_angle_gamma   79.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlSe
_chemical_formula_sum   'Ba2 Al1 Se1'
_cell_volume   137.95
_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
  Ba  Ba1  1  0.73  0.0  0.31  1.0
  Ba  Ba2  1  0.0  0.73  0.31  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.62  1.0

data_Ba2AlSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   129.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2AlSe
_chemical_formula_sum   'Ba4 Al2 Se2'
_cell_volume   275.9
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ba  Ba0  4  0.06  0.37  0.42  1.0
  Al  Al1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.38  0.0  0.38  1.0

Ba Ba Al Se