data_LaBeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   140.57
_cell_angle_beta   115.72
_cell_angle_gamma   78.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeSe2
_chemical_formula_sum   'La1 Be1 Se2'
_cell_volume   85.39
_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
  La  La1  1  0.0  0.0  0.16  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.8  0.0  0.52  1.0
  Se  Se3  1  0.0  0.85  0.64  1.0

data_LaBeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   64.28
_cell_angle_beta   70.29
_cell_angle_gamma   70.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBeSe2
_chemical_formula_sum   'La1 Be1 Se2'
_cell_volume   85.39
_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
  La  La0  1  0.0  0.0  0.16  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.2  0.52  1.0
  Se  Se3  1  0.85  -0.0  0.79  1.0

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