data_MgBe2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74
_cell_length_b   8.74
_cell_length_c   8.74
_cell_angle_alpha   19.1
_cell_angle_beta   19.1
_cell_angle_gamma   19.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBe2Cd
_chemical_formula_sum   'Mg1 Be2 Cd1'
_cell_volume   62.38
_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  Mg3  1  0.0  0.0  0.73  1.0
  Be  Be0  1  0.0  0.0  0.28  1.0
  Be  Be1  1  0.0  0.0  0.98  1.0
  Cd  Cd2  1  0.0  0.0  0.59  1.0

data_MgBe2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   2.9
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgBe2Cd
_chemical_formula_sum   'Mg2 Be4 Cd2'
_cell_volume   124.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.27  1.0
  Be  Be1  2  0.0  0.0  0.02  1.0
  Be  Be2  2  0.0  0.0  0.72  1.0
  Cd  Cd3  2  0.0  0.0  0.41  1.0

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