data_Re3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   4.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Re3Mo
_chemical_formula_sum   'Re6 Mo2'
_cell_volume   122.33
_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
  Re  Re2  1  0.39  0.07  0.11  1.0
  Re  Re3  1  0.97  0.85  0.11  1.0
  Re  Re4  1  0.39  0.93  0.32  1.0
  Re  Re5  1  0.54  0.07  0.11  1.0
  Re  Re6  1  0.97  0.15  0.32  1.0
  Re  Re7  1  0.54  0.93  0.32  1.0
  Mo  Mo0  1  0.97  0.74  0.32  1.0
  Mo  Mo1  1  0.97  0.26  0.11  1.0

data_Re3Mo
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.43
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   114.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Re3Mo
_chemical_formula_sum   'Re6 Mo2'
_cell_volume   122.33
_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
  Re  Re0  2  0.11  0.93  0.93  1.0
  Re  Re1  2  0.11  0.07  0.93  1.0
  Re  Re2  2  0.11  0.5  0.15  1.0
  Mo  Mo3  2  0.11  0.5  0.74  1.0

Re Re Re Re Re Re Mo Mo
Re Re Re Re Re Re Mo Mo 0 3 o o o 1 6 o o o 2 5 o o o 4 7 o o o 