data_Ba3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   129.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Se
_chemical_formula_sum   'Ba6 Se2'
_cell_volume   466.78
_cell_formula_units_Z   2
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  0.68  0.05  0.13  1.0
  Ba  Ba1  1  0.68  0.95  0.04  1.0
  Ba  Ba2  1  0.47  0.13  0.13  1.0
  Ba  Ba3  1  0.89  0.87  0.04  1.0
  Ba  Ba4  1  0.89  0.13  0.13  1.0
  Ba  Ba5  1  0.47  0.87  0.04  1.0
  Se  Se6  1  0.68  0.4  0.04  1.0
  Se  Se7  1  0.68  0.6  0.13  1.0

data_Ba3Se
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.36
_cell_length_b   8.17
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   115.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba3Se
_chemical_formula_sum   'Ba6 Se2'
_cell_volume   466.78
_cell_formula_units_Z   2
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  2  0.05  0.46  0.05  1.0
  Ba  Ba1  2  0.13  0.46  0.34  1.0
  Ba  Ba2  2  0.13  0.46  0.92  1.0
  Se  Se3  2  0.4  0.54  0.4  1.0

Ba Ba Ba Ba Ba Ba Se Se