data_Li2BeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48
_cell_length_b   8.48
_cell_length_c   8.48
_cell_angle_alpha   20.17
_cell_angle_beta   20.17
_cell_angle_gamma   20.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BeSe
_chemical_formula_sum   'Li2 Be1 Se1'
_cell_volume   63.51
_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
  Li  Li1  1  0.0  0.0  0.16  1.0
  Li  Li2  1  0.0  0.0  0.77  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.46  1.0

data_Li2BeSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   2.97
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   101.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2BeSe
_chemical_formula_sum   'Li4 Be2 Se2'
_cell_volume   127.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Li  Li0  2  0.0  0.0  0.23  1.0
  Li  Li1  2  0.0  0.0  0.84  1.0
  Be  Be2  2  0.0  0.0  0.0  1.0
  Se  Se3  2  0.0  0.0  0.54  1.0

Li Li Be Se
Li Li Be Se 0 2 o o o 0 3 o o o 1 2 o o + 1 3 o o o 3 3 o + - 3 3 + - o 3 3 + o - 