data_Li(ReO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   109.83
_cell_angle_beta   109.58
_cell_angle_gamma   109.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(ReO3)4
_chemical_formula_sum   'Li1 Re4 O12'
_cell_volume   211.07
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.87  0.87  0.89  1.0
  Re  Re2  1  0.87  0.87  0.11  1.0
  Re  Re3  1  0.13  0.87  0.89  1.0
  Re  Re4  1  0.87  0.13  0.89  1.0
  O  O5  1  0.18  0.15  0.77  1.0
  O  O6  1  0.62  0.0  0.4  1.0
  O  O7  1  0.11  0.75  0.63  1.0
  O  O8  1  0.73  0.62  0.65  1.0
  O  O9  1  0.0  0.36  0.12  1.0
  O  O10  1  0.18  0.85  0.77  1.0
  O  O11  1  0.55  0.9  0.0  1.0
  O  O12  1  0.0  0.13  0.12  1.0
  O  O13  1  0.73  0.38  0.65  1.0
  O  O14  1  0.62  0.0  0.14  1.0
  O  O15  1  0.11  0.75  0.37  1.0
  O  O16  1  0.55  0.6  0.0  1.0

data_Li(ReO3)4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   109.01
_cell_angle_beta   109.58
_cell_angle_gamma   109.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(ReO3)4
_chemical_formula_sum   'Li1 Re4 O12'
_cell_volume   211.07
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.11  0.13  0.13  1.0
  Re  Re2  1  0.11  0.13  0.87  1.0
  Re  Re3  1  0.11  0.87  0.13  1.0
  Re  Re4  1  0.89  0.13  0.13  1.0
  O  O5  1  0.0  0.4  0.45  1.0
  O  O6  1  0.0  0.1  0.45  1.0
  O  O7  1  0.23  0.85  0.82  1.0
  O  O8  1  0.23  0.15  0.82  1.0
  O  O9  1  0.35  0.38  0.27  1.0
  O  O10  1  0.35  0.62  0.27  1.0
  O  O11  1  0.37  0.25  0.89  1.0
  O  O12  1  0.6  0.0  0.38  1.0
  O  O13  1  0.63  0.25  0.89  1.0
  O  O14  1  0.86  0.0  0.38  1.0
  O  O15  1  0.88  0.87  0.0  1.0
  O  O16  1  0.88  0.64  0.0  1.0

Li Re Re Re Re O O O O O O O O O O O O
Li Re Re Re Re O O O O O O O O O O O O 0 1 - - - 0 12 o o o 0 2 - - o 0 4 - o - 0 5 o o - 1 2 o o + 1 4 o + o 1 8 o o o 2 12 + + o 2 16 o o o 3 10 o o o 3 5 o + o 4 9 + o + 4 12 + o + 4 5 + o o 5 10 o - o 5 7 o - o 6 14 o o o 7 10 o o o 7 15 o o o 8 13 o o o 9 12 o o o 11 14 o + o 11 16 o o o 14 16 o - o 