data_La2ScBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   147.22
_cell_angle_beta   130.55
_cell_angle_gamma   60.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScBe
_chemical_formula_sum   'La2 Sc1 Be1'
_cell_volume   105.19
_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  0.66  0.08  1.0
  La  La2  1  0.0  0.0  0.81  1.0
  Sc  Sc3  1  0.0  0.66  0.57  1.0
  Be  Be0  1  0.0  0.0  0.04  1.0

data_La2ScBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.33
_cell_length_c   6.37
_cell_angle_alpha   114.72
_cell_angle_beta   106.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ScBe
_chemical_formula_sum   'La2 Sc1 Be1'
_cell_volume   105.19
_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  0.81  0.81  1.0
  La  La1  1  0.34  0.41  0.41  1.0
  Sc  Sc2  1  0.34  0.9  0.9  1.0
  Be  Be3  1  0.0  0.04  0.04  1.0

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