data_TbMoClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.84
_cell_angle_alpha   103.83
_cell_angle_beta   103.83
_cell_angle_gamma   70.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbMoClO4
_chemical_formula_sum   'Tb2 Mo2 Cl2 O8'
_cell_volume   242.52
_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
  Tb  Tb12  1  0.04  0.0  0.72  1.0
  Tb  Tb13  1  0.18  0.0  0.81  1.0
  Mo  Mo2  1  0.97  0.0  0.76  1.0
  Mo  Mo3  1  0.25  0.0  0.78  1.0
  Cl  Cl0  1  0.64  0.0  0.56  1.0
  Cl  Cl1  1  0.57  0.0  0.98  1.0
  O  O4  1  0.84  0.62  0.99  1.0
  O  O5  1  0.84  0.38  0.99  1.0
  O  O6  1  0.26  0.0  0.33  1.0
  O  O7  1  0.08  0.0  0.03  1.0
  O  O8  1  0.14  0.0  0.51  1.0
  O  O9  1  0.96  0.0  0.21  1.0
  O  O10  1  0.38  0.62  0.54  1.0
  O  O11  1  0.38  0.38  0.54  1.0

data_TbMoClO4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.84
_cell_angle_alpha   76.17
_cell_angle_beta   76.17
_cell_angle_gamma   70.77
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TbMoClO4
_chemical_formula_sum   'Tb2 Mo2 Cl2 O8'
_cell_volume   242.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Tb  Tb0  2  0.43  0.0  0.55  1.0
  Mo  Mo1  2  0.36  0.0  0.51  1.0
  Cl  Cl2  2  0.03  0.0  0.71  1.0
  O  O3  2  0.23  0.38  0.28  1.0
  O  O4  2  0.23  0.62  0.28  1.0
  O  O5  2  0.35  0.0  0.06  1.0
  O  O6  2  0.47  0.0  0.24  1.0

Tb Tb Mo Mo Cl Cl O O O O O O O O
Tb Tb Mo Mo Cl Cl O O O O O O O O 0 2 - o o 0 4 - o o 0 10 o o o 1 3 o o o 1 5 o o o 1 9 o o + 2 4 o o o 2 9 + o + 3 5 o o o 3 10 o o o 4 13 o o o 4 8 o o o 5 6 o - o 5 11 o o + 6 7 o o o 8 11 - o o 8 10 o o o 9 11 - o o 12 13 o o o 