data_BeZnPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   136.27
_cell_angle_beta   136.27
_cell_angle_gamma   63.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZnPd2
_chemical_formula_sum   'Be1 Zn1 Pd2'
_cell_volume   54.12
_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
  Zn  Zn3  1  0.0  0.81  0.07  1.0
  Pd  Pd1  1  0.81  0.0  0.07  1.0
  Pd  Pd2  1  0.0  0.0  0.13  1.0

data_BeZnPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   4.86
_cell_angle_alpha   111.86
_cell_angle_beta   111.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeZnPd2
_chemical_formula_sum   'Be1 Zn1 Pd2'
_cell_volume   54.12
_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
  Zn  Zn1  1  0.74  0.81  0.74  1.0
  Pd  Pd2  1  0.87  0.0  0.87  1.0
  Pd  Pd3  1  0.93  0.0  0.74  1.0

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