data_BeCdPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   133.52
_cell_angle_beta   133.52
_cell_angle_gamma   67.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCdPd2
_chemical_formula_sum   'Be1 Cd1 Pd2'
_cell_volume   60.49
_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
  Cd  Cd1  1  0.93  0.0  0.03  1.0
  Pd  Pd2  1  0.0  0.0  0.06  1.0
  Pd  Pd3  1  0.0  0.93  0.03  1.0

data_BeCdPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   4.89
_cell_angle_alpha   113.24
_cell_angle_beta   113.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeCdPd2
_chemical_formula_sum   'Be1 Cd1 Pd2'
_cell_volume   60.49
_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
  Cd  Cd1  1  0.97  0.0  0.9  1.0
  Pd  Pd2  1  0.9  0.93  0.9  1.0
  Pd  Pd3  1  0.94  0.0  0.94  1.0

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