data_BaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.89
_cell_length_b   10.89
_cell_length_c   10.89
_cell_angle_alpha   156.34
_cell_angle_beta   156.34
_cell_angle_gamma   33.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSe2
_chemical_formula_sum   'Ba2 Se4'
_cell_volume   207.91
_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  0.0  0.23  0.21  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.23  0.0  0.44  1.0
  Se  Se3  1  0.0  0.0  0.19  1.0
  Se  Se4  1  0.23  0.0  0.98  1.0
  Se  Se5  1  0.0  0.0  0.65  1.0

data_BaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   10.89
_cell_angle_alpha   101.83
_cell_angle_beta   101.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSe2
_chemical_formula_sum   'Ba2 Se4'
_cell_volume   207.91
_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  0.0  0.0  0.0  1.0
  Ba  Ba1  1  0.98  0.21  0.98  1.0
  Se  Se2  1  0.19  0.19  0.19  1.0
  Se  Se3  1  0.44  0.21  0.21  1.0
  Se  Se4  1  0.65  0.65  0.65  1.0
  Se  Se5  1  0.98  0.75  0.75  1.0

Ba Ba Se Se Se Se