data_Ba2Mg17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   83.01
_cell_angle_beta   83.01
_cell_angle_gamma   83.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg17
_chemical_formula_sum   'Ba2 Mg17'
_cell_volume   510.32
_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  0.25  1.0
  Ba  Ba1  1  0.0  0.0  0.29  1.0
  Mg  Mg2  1  0.75  0.33  0.18  1.0
  Mg  Mg3  1  0.0  0.93  0.89  1.0
  Mg  Mg4  1  0.34  0.46  0.66  1.0
  Mg  Mg5  1  0.0  0.0  0.56  1.0
  Mg  Mg6  1  0.25  0.33  0.18  1.0
  Mg  Mg7  1  0.59  0.59  0.18  1.0
  Mg  Mg8  1  0.34  0.54  0.89  1.0
  Mg  Mg9  1  0.0  0.0  0.98  1.0
  Mg  Mg10  1  0.16  0.08  0.18  1.0
  Mg  Mg11  1  0.33  0.54  0.59  1.0
  Mg  Mg12  1  0.41  0.59  0.18  1.0
  Mg  Mg13  1  0.66  0.54  0.89  1.0
  Mg  Mg14  1  0.0  0.07  0.66  1.0
  Mg  Mg15  1  0.66  0.46  0.66  1.0
  Mg  Mg16  1  0.0  0.92  0.59  1.0
  Mg  Mg17  1  0.84  0.08  0.18  1.0
  Mg  Mg18  1  0.67  0.54  0.59  1.0

data_Ba2Mg17
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.05
_cell_length_b   8.05
_cell_length_c   8.05
_cell_angle_alpha   83.01
_cell_angle_beta   83.01
_cell_angle_gamma   83.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Mg17
_chemical_formula_sum   'Ba2 Mg17'
_cell_volume   510.32
_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  0.71  1.0
  Ba  Ba1  1  0.0  0.0  0.75  1.0
  Mg  Mg2  1  0.0  0.0  0.02  1.0
  Mg  Mg3  1  0.0  0.0  0.44  1.0
  Mg  Mg4  1  0.07  0.0  0.11  1.0
  Mg  Mg5  1  0.08  0.0  0.41  1.0
  Mg  Mg6  1  0.41  0.41  0.82  1.0
  Mg  Mg7  1  0.41  0.59  0.82  1.0
  Mg  Mg8  1  0.46  0.33  0.41  1.0
  Mg  Mg9  1  0.46  0.67  0.41  1.0
  Mg  Mg10  1  0.46  0.34  0.11  1.0
  Mg  Mg11  1  0.46  0.66  0.11  1.0
  Mg  Mg12  1  0.54  0.34  0.34  1.0
  Mg  Mg13  1  0.54  0.66  0.34  1.0
  Mg  Mg14  1  0.67  0.25  0.82  1.0
  Mg  Mg15  1  0.67  0.75  0.82  1.0
  Mg  Mg16  1  0.92  0.16  0.82  1.0
  Mg  Mg17  1  0.92  0.84  0.82  1.0
  Mg  Mg18  1  0.93  0.0  0.34  1.0

Ba Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg
Ba Ba Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg 0 1 o o o 0 10 o o o 0 17 - o o 1 10 o o o 1 17 - o o 2 7 o o o 2 17 o o o 3 9 o + o 4 11 o o o 4 8 o o o 5 16 o - o 5 14 o o o 6 10 o o o 6 8 o o - 6 12 o o o 7 12 o o o 7 13 o o - 8 11 o o o 13 15 o o o 13 18 o o o 15 18 o o o 