data_Ba5Re3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.71
_cell_length_b   10.71
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Re3
_chemical_formula_sum   'Ba10 Re6'
_cell_volume   558.59
_cell_formula_units_Z   2
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  0.35  0.09  0.81  1.0
  Ba  Ba1  1  0.0  0.18  0.0  1.0
  Ba  Ba2  1  0.0  0.18  0.81  1.0
  Ba  Ba3  1  0.35  0.09  0.0  1.0
  Ba  Ba4  1  0.05  0.85  0.22  1.0
  Ba  Ba5  1  0.6  0.42  0.41  1.0
  Ba  Ba6  1  0.4  0.42  0.22  1.0
  Ba  Ba7  1  0.91  0.0  0.22  1.0
  Ba  Ba8  1  0.8  0.0  0.41  1.0
  Ba  Ba9  1  0.95  0.85  0.41  1.0
  Re  Re10  1  0.47  0.37  0.22  1.0
  Re  Re11  1  0.17  0.9  0.41  1.0
  Re  Re12  1  0.83  0.9  0.22  1.0
  Re  Re13  1  0.05  0.0  0.22  1.0
  Re  Re14  1  0.66  0.0  0.41  1.0
  Re  Re15  1  0.53  0.37  0.41  1.0

data_Ba5Re3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   10.71
_cell_length_c   10.71
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Re3
_chemical_formula_sum   'Ba10 Re6'
_cell_volume   558.59
_cell_formula_units_Z   2
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  0.35  0.09  1.0
  Ba  Ba1  1  -0.0  0.0  0.18  1.0
  Ba  Ba2  1  0.22  0.05  0.85  1.0
  Ba  Ba3  1  0.22  0.4  0.42  1.0
  Ba  Ba4  1  0.22  0.91  0.0  1.0
  Ba  Ba5  1  0.41  0.6  0.42  1.0
  Ba  Ba6  1  0.41  0.8  0.0  1.0
  Ba  Ba7  1  0.41  0.95  0.85  1.0
  Ba  Ba8  1  0.81  0.0  0.18  1.0
  Ba  Ba9  1  0.81  0.35  0.09  1.0
  Re  Re10  1  0.22  0.05  0.0  1.0
  Re  Re11  1  0.22  0.47  0.37  1.0
  Re  Re12  1  0.22  0.83  0.9  1.0
  Re  Re13  1  0.41  0.17  0.9  1.0
  Re  Re14  1  0.41  0.53  0.37  1.0
  Re  Re15  1  0.41  0.66  0.0  1.0

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