data_Ba7(ClF6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.55
_cell_length_b   10.55
_cell_length_c   4.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7(ClF6)2
_chemical_formula_sum   'Ba7 Cl2 F12'
_cell_volume   397.52
_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  0.09  0.0  1.0
  Ba  Ba1  1  0.3  0.71  0.0  1.0
  Ba  Ba2  1  0.79  0.37  0.0  1.0
  Ba  Ba3  1  0.74  0.06  0.0  1.0
  Ba  Ba4  1  0.35  0.14  0.06  1.0
  Ba  Ba5  1  0.74  0.73  0.06  1.0
  Ba  Ba6  1  0.92  0.4  0.06  1.0
  Cl  Cl7  1  0.0  0.0  0.0  1.0
  Cl  Cl8  1  0.28  0.05  0.06  1.0
  F  F9  1  0.29  0.2  0.0  1.0
  F  F10  1  0.89  0.52  0.0  1.0
  F  F11  1  0.91  0.9  0.0  1.0
  F  F12  1  0.6  0.71  0.0  1.0
  F  F13  1  0.82  0.55  0.0  1.0
  F  F14  1  0.32  0.53  0.0  1.0
  F  F15  1  0.34  0.55  0.06  1.0
  F  F16  1  0.11  0.07  0.06  1.0
  F  F17  1  0.71  0.48  0.06  1.0
  F  F18  1  0.78  0.1  0.06  1.0
  F  F19  1  0.66  0.01  0.06  1.0
  F  F20  1  0.23  0.19  0.06  1.0

data_Ba7(ClF6)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.12
_cell_length_b   10.55
_cell_length_c   10.55
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7(ClF6)2
_chemical_formula_sum   'Ba7 Cl2 F12'
_cell_volume   397.52
_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  0.09  1.0
  Ba  Ba1  1  0.0  0.3  0.71  1.0
  Ba  Ba2  1  0.0  0.74  0.06  1.0
  Ba  Ba3  1  0.0  0.79  0.37  1.0
  Ba  Ba4  1  0.06  0.35  0.14  1.0
  Ba  Ba5  1  0.06  0.74  0.73  1.0
  Ba  Ba6  1  0.06  0.92  0.4  1.0
  Cl  Cl7  1  0.0  0.0  0.0  1.0
  Cl  Cl8  1  0.06  0.28  0.05  1.0
  F  F9  1  0.0  0.29  0.2  1.0
  F  F10  1  0.0  0.32  0.53  1.0
  F  F11  1  0.0  0.6  0.71  1.0
  F  F12  1  0.0  0.82  0.55  1.0
  F  F13  1  0.0  0.89  0.52  1.0
  F  F14  1  0.0  0.91  0.9  1.0
  F  F15  1  0.06  0.11  0.07  1.0
  F  F16  1  0.06  0.23  0.19  1.0
  F  F17  1  0.06  0.34  0.55  1.0
  F  F18  1  0.06  0.66  0.01  1.0
  F  F19  1  0.06  0.71  0.48  1.0
  F  F20  1  0.06  0.78  0.1  1.0

Ba Ba Ba Ba Ba Ba Ba Cl Cl F F F F F F F F F F F F
Ba Ba Ba Ba Ba Ba Ba Cl Cl F F F F F F F F F F F F 0 7 o o o 1 15 o o o 1 14 o o o 2 6 o o o 2 10 o o o 3 18 o o o 3 19 o o o 4 8 o o o 4 9 o o o 5 12 o o o 6 10 o o o 7 11 - - o 7 16 o o o 9 20 o o o 10 13 o o o 13 17 o o o 14 15 o o o 