data_BeSb2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   63.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSb2Pd
_chemical_formula_sum   'Be1 Sb2 Pd1'
_cell_volume   83.88
_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  0.36  1.0
  Sb  Sb2  1  0.0  0.0  0.04  1.0
  Sb  Sb3  1  0.2  0.0  0.75  1.0
  Pd  Pd1  1  0.2  0.0  0.43  1.0

data_BeSb2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.62
_cell_length_c   4.62
_cell_angle_alpha   116.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSb2Pd
_chemical_formula_sum   'Be1 Sb2 Pd1'
_cell_volume   83.88
_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  0.64  1.0
  Sb  Sb1  1  0.0  0.0  0.96  1.0
  Sb  Sb2  1  0.8  0.0  0.25  1.0
  Pd  Pd3  1  0.8  0.0  0.57  1.0

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