data_BeSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSe5
_chemical_formula_sum   'Be1 Se5'
_cell_volume   121.78
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.71  0.0  0.71  1.0
  Se  Se2  1  0.85  0.47  0.71  1.0
  Se  Se3  1  0.65  0.08  0.71  1.0
  Se  Se4  1  0.2  0.85  0.0  1.0
  Se  Se5  1  0.0  0.7  0.0  1.0

data_BeSe5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSe5
_chemical_formula_sum   'Be1 Se5'
_cell_volume   121.78
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.7  1.0
  Se  Se2  1  0.0  0.2  0.85  1.0
  Se  Se3  1  0.71  0.65  0.08  1.0
  Se  Se4  1  0.71  0.71  0.0  1.0
  Se  Se5  1  0.71  0.85  0.47  1.0

Be Se Se Se Se Se
Be Se Se Se Se Se 0 1 - o - 0 4 o - o 0 5 o - o 1 3 o o o 2 5 + o + 4 5 o o o 