data_Ba2Mg2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   115.97
_cell_angle_beta   115.97
_cell_angle_gamma   97.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg2Cd
_chemical_formula_sum   'Ba2 Mg2 Cd1'
_cell_volume   198.46
_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
  Ba  Ba0  1  0.0  0.41  0.13  1.0
  Ba  Ba1  1  0.41  0.0  0.13  1.0
  Mg  Mg3  1  0.0  0.0  0.64  1.0
  Mg  Mg4  1  0.0  0.0  0.88  1.0
  Cd  Cd2  1  0.0  0.0  0.0  1.0

data_Ba2Mg2Cd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.52
_cell_length_b   9.65
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   131.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2Mg2Cd
_chemical_formula_sum   'Ba4 Mg4 Cd2'
_cell_volume   396.92
_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
  Ba  Ba0  4  0.29  0.29  0.87  1.0
  Mg  Mg1  2  0.0  0.0  0.12  1.0
  Mg  Mg2  2  0.0  0.0  0.36  1.0
  Cd  Cd3  2  0.0  0.0  0.0  1.0

Ba Ba Mg Mg Cd