data_Ba2AlSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   5.44
_cell_angle_alpha   99.95
_cell_angle_beta   99.95
_cell_angle_gamma   38.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlSe
_chemical_formula_sum   'Ba2 Al1 Se1'
_cell_volume   143.29
_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  0.23  0.0  0.53  1.0
  Ba  Ba2  1  0.77  0.0  0.18  1.0
  Al  Al0  1  0.65  0.0  0.04  1.0
  Se  Se3  1  0.42  0.0  0.63  1.0

data_Ba2AlSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   5.44
_cell_length_c   6.55
_cell_angle_alpha   99.95
_cell_angle_beta   109.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlSe
_chemical_formula_sum   'Ba2 Al1 Se1'
_cell_volume   143.29
_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  Ba0  1  0.0  0.18  0.77  1.0
  Ba  Ba1  1  0.0  0.53  0.23  1.0
  Al  Al2  1  0.0  0.04  0.65  1.0
  Se  Se3  1  0.0  0.63  0.42  1.0

Ba Ba Al Se