data_BeSiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   21.45
_cell_angle_beta   21.45
_cell_angle_gamma   21.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSiPd2
_chemical_formula_sum   'Be1 Si1 Pd2'
_cell_volume   52.96
_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  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.24  1.0
  Pd  Pd1  1  0.0  0.0  0.77  1.0
  Pd  Pd2  1  0.0  0.0  0.71  1.0

data_BeSiPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.95
_cell_length_b   2.86
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   102.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeSiPd2
_chemical_formula_sum   'Be2 Si2 Pd4'
_cell_volume   105.92
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Si  Si1  2  0.0  0.0  0.76  1.0
  Pd  Pd2  2  0.0  0.0  0.23  1.0
  Pd  Pd3  2  0.0  0.0  0.29  1.0

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