data_BeSiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   4.2
_cell_angle_alpha   104.47
_cell_angle_beta   104.47
_cell_angle_gamma   37.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSiPd2
_chemical_formula_sum   'Be1 Si1 Pd2'
_cell_volume   51.5
_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
  Be  Be0  1  0.33  0.0  0.84  1.0
  Si  Si3  1  0.71  0.0  0.19  1.0
  Pd  Pd1  1  0.04  0.0  0.27  1.0
  Pd  Pd2  1  0.32  0.0  0.78  1.0

data_BeSiPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.2
_cell_length_c   4.59
_cell_angle_alpha   104.47
_cell_angle_beta   108.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSiPd2
_chemical_formula_sum   'Be1 Si1 Pd2'
_cell_volume   51.5
_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
  Be  Be0  1  0.0  0.84  0.33  1.0
  Si  Si1  1  0.0  0.19  0.71  1.0
  Pd  Pd2  1  0.0  0.27  0.04  1.0
  Pd  Pd3  1  0.0  0.78  0.32  1.0

Be Si Pd Pd
Be Si Pd Pd 0 3 o o o 1 2 + o o 