data_BaAlSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   7.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlSe2
_chemical_formula_sum   'Ba1 Al1 Se2'
_cell_volume   103.83
_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  0.0  0.0  0.73  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.51  0.0  0.82  1.0
  Se  Se3  1  0.51  0.0  0.64  1.0

data_BaAlSe2
_symmetry_space_group_name_H-M   P2
_cell_length_a   3.74
_cell_length_b   7.46
_cell_length_c   3.74
_cell_angle_alpha   90.0
_cell_angle_beta   95.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   BaAlSe2
_chemical_formula_sum   'Ba1 Al1 Se2'
_cell_volume   103.83
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.27  0.0  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.5  0.18  0.0  1.0
  Se  Se3  1  0.5  0.36  0.0  1.0

Ba Al Se Se