data_La2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   8.79
_cell_angle_alpha   125.6
_cell_angle_beta   125.6
_cell_angle_gamma   32.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Be
_chemical_formula_sum   'La4 Be2'
_cell_volume   166.97
_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
  La  La2  1  0.17  0.0  0.53  1.0
  La  La3  1  0.24  0.0  0.49  1.0
  La  La4  1  0.17  0.0  0.5  1.0
  La  La5  1  0.23  0.0  0.46  1.0
  Be  Be0  1  0.22  0.0  0.5  1.0
  Be  Be1  1  0.18  0.0  0.49  1.0

data_La2Be
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.75
_cell_length_b   6.64
_cell_length_c   7.31
_cell_angle_alpha   77.97
_cell_angle_beta   75.13
_cell_angle_gamma   73.6
_symmetry_Int_Tables_number   2
_chemical_formula_structural   La2Be
_chemical_formula_sum   'La4 Be2'
_cell_volume   166.97
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.44  0.03  1.0
  La  La1  2  0.0  0.46  0.01  1.0
  Be  Be2  2  0.0  0.49  0.99  1.0

La La La La Be Be
La La La La Be Be 0 2 o o o 1 4 o o o 1 3 o o o 2 5 o o o 4 5 o o o 