data_Be2Cd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Cd3
_chemical_formula_sum   'Be2 Cd3'
_cell_volume   84.37
_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  0.17  0.25  0.65  1.0
  Be  Be1  1  0.0  0.5  0.54  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.17  0.25  0.31  1.0
  Cd  Cd4  1  0.0  0.5  0.89  1.0

data_Be2Cd3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be2Cd3
_chemical_formula_sum   'Be2 Cd3'
_cell_volume   84.37
_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  0.5  0.54  1.0
  Be  Be1  1  0.17  0.25  0.65  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.0  0.5  0.89  1.0
  Cd  Cd4  1  0.17  0.25  0.31  1.0

Be Be Cd Cd Cd
Be Be Cd Cd Cd 0 2 o o + 0 1 o o o 0 4 o o o 0 3 o o o 1 3 o o o 1 4 o o o 2 4 o o - 2 4 o - - 2 3 o o o 