data_Ba2MgCd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.17
_cell_length_b   11.17
_cell_length_c   11.17
_cell_angle_alpha   22.4
_cell_angle_beta   22.4
_cell_angle_gamma   22.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MgCd
_chemical_formula_sum   'Ba2 Mg1 Cd1'
_cell_volume   177.66
_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  0.0  0.05  1.0
  Ba  Ba1  1  0.0  0.0  0.61  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.0  0.0  0.33  1.0

data_Ba2MgCd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.52
_cell_length_b   4.34
_cell_length_c   11.17
_cell_angle_alpha   90.0
_cell_angle_beta   102.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2MgCd
_chemical_formula_sum   'Ba4 Mg2 Cd2'
_cell_volume   355.31
_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  2  0.0  0.0  0.39  1.0
  Ba  Ba1  2  0.0  0.0  0.95  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0
  Cd  Cd3  2  0.0  0.0  0.67  1.0

Ba Ba Mg Cd
Ba Ba Mg Cd 0 2 o o o 0 3 o o o 1 3 o o o 2 3 o o o 