data_LaBe2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   5.62
_cell_angle_alpha   109.67
_cell_angle_beta   109.67
_cell_angle_gamma   57.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Pd
_chemical_formula_sum   'La1 Be2 Pd1'
_cell_volume   70.08
_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  La2  1  0.44  0.0  0.6  1.0
  Be  Be0  1  0.14  0.0  0.79  1.0
  Be  Be1  1  0.74  0.0  0.4  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_LaBe2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   4.01
_cell_length_c   5.62
_cell_angle_alpha   109.67
_cell_angle_beta   90.0
_cell_angle_gamma   118.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaBe2Pd
_chemical_formula_sum   'La1 Be2 Pd1'
_cell_volume   70.08
_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  0.56  0.4  1.0
  Be  Be1  1  0.0  0.26  0.6  1.0
  Be  Be2  1  0.0  0.86  0.21  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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