data_Be2SbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   129.81
_cell_angle_beta   129.81
_cell_angle_gamma   73.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2SbPd
_chemical_formula_sum   'Be2 Sb1 Pd1'
_cell_volume   57.36
_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  0.97  0.85  1.0
  Be  Be1  1  0.97  0.0  0.85  1.0
  Sb  Sb3  1  0.0  0.0  0.71  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_Be2SbPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   4.64
_cell_angle_alpha   90.0
_cell_angle_beta   126.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Be2SbPd
_chemical_formula_sum   'Be4 Sb2 Pd2'
_cell_volume   114.73
_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  4  0.13  0.02  0.11  1.0
  Sb  Sb1  2  0.29  0.0  0.29  1.0
  Pd  Pd2  2  0.0  0.0  0.0  1.0

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