data_Mg2BeCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.35
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   91.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BeCd
_chemical_formula_sum   'Mg2 Be1 Cd1'
_cell_volume   71.34
_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
  Mg  Mg2  1  0.4  0.67  0.4  1.0
  Mg  Mg3  1  0.51  0.67  0.47  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.9  0.0  0.44  1.0

data_Mg2BeCd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.35
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   91.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BeCd
_chemical_formula_sum   'Mg2 Be1 Cd1'
_cell_volume   71.34
_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
  Mg  Mg0  1  0.4  0.67  0.4  1.0
  Mg  Mg1  1  0.51  0.67  0.47  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Cd  Cd3  1  0.9  0.0  0.44  1.0

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