data_BaMg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.55
_cell_length_b   16.55
_cell_length_c   16.55
_cell_angle_alpha   162.13
_cell_angle_beta   162.13
_cell_angle_gamma   25.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2
_chemical_formula_sum   'Ba4 Mg8'
_cell_volume   426.89
_cell_formula_units_Z   4
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  0.57  0.4  1.0
  Ba  Ba1  1  0.0  0.57  0.75  1.0
  Ba  Ba2  1  0.0  0.0  0.62  1.0
  Ba  Ba3  1  0.0  0.0  0.68  1.0
  Mg  Mg4  1  0.0  0.57  0.01  1.0
  Mg  Mg5  1  0.0  0.57  0.14  1.0
  Mg  Mg6  1  0.0  0.0  0.24  1.0
  Mg  Mg7  1  0.0  0.0  0.06  1.0
  Mg  Mg8  1  0.57  0.0  0.95  1.0
  Mg  Mg9  1  0.57  0.0  0.2  1.0
  Mg  Mg10  1  0.0  0.0  0.02  1.0
  Mg  Mg11  1  0.0  0.0  0.28  1.0

data_BaMg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   16.55
_cell_angle_alpha   98.93
_cell_angle_beta   98.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2
_chemical_formula_sum   'Ba4 Mg8'
_cell_volume   426.89
_cell_formula_units_Z   4
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  0.18  0.75  0.18  1.0
  Ba  Ba1  1  0.62  0.62  0.62  1.0
  Ba  Ba2  1  0.68  0.68  0.68  1.0
  Ba  Ba3  1  0.83  0.4  0.83  1.0
  Mg  Mg4  1  0.02  0.02  0.02  1.0
  Mg  Mg5  1  0.06  0.06  0.06  1.0
  Mg  Mg6  1  0.2  0.63  0.63  1.0
  Mg  Mg7  1  0.24  0.24  0.24  1.0
  Mg  Mg8  1  0.28  0.28  0.28  1.0
  Mg  Mg9  1  0.44  0.01  0.44  1.0
  Mg  Mg10  1  0.57  0.14  0.57  1.0
  Mg  Mg11  1  0.95  0.38  0.38  1.0

Ba Ba Ba Ba Mg Mg Mg Mg Mg Mg Mg Mg
Ba Ba Ba Ba Mg Mg Mg Mg Mg Mg Mg Mg 0 3 o + o 0 2 o + o 1 10 o + + 1 7 o + + 1 11 o + + 1 11 o o o 1 6 o + + 1 6 o o o 2 3 o o o 2 9 - o o 3 9 - o o 4 5 o o o 6 11 o o o 6 8 - o - 7 10 o o o 8 11 + o + 