data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29
_cell_length_b   5.48
_cell_length_c   5.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoO3
_chemical_formula_sum   'Mo4 O12'
_cell_volume   225.64
_cell_formula_units_Z   4
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
  Mo  Mo0  1  0.61  0.34  0.71  1.0
  Mo  Mo1  1  0.59  0.13  0.54  1.0
  Mo  Mo2  1  0.22  0.1  0.42  1.0
  Mo  Mo3  1  0.25  0.38  0.6  1.0
  O  O4  1  0.93  0.38  0.73  1.0
  O  O5  1  0.9  0.1  0.56  1.0
  O  O6  1  0.94  0.39  0.93  1.0
  O  O7  1  0.92  0.09  0.76  1.0
  O  O8  1  0.75  0.52  0.03  1.0
  O  O9  1  0.78  0.95  0.2  1.0
  O  O10  1  0.28  0.93  0.29  1.0
  O  O11  1  0.3  0.55  0.46  1.0
  O  O12  1  0.39  0.68  0.95  1.0
  O  O13  1  0.42  0.8  0.12  1.0
  O  O14  1  0.28  0.73  0.85  1.0
  O  O15  1  0.25  0.75  0.67  1.0

data_MoO3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.48
_cell_length_b   5.66
_cell_length_c   7.29
_cell_angle_alpha   90.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoO3
_chemical_formula_sum   'Mo4 O12'
_cell_volume   225.64
_cell_formula_units_Z   4
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
  Mo  Mo0  1  0.1  0.42  0.22  1.0
  Mo  Mo1  1  0.13  0.54  0.59  1.0
  Mo  Mo2  1  0.34  0.71  0.61  1.0
  Mo  Mo3  1  0.38  0.6  0.25  1.0
  O  O4  1  0.09  0.76  0.92  1.0
  O  O5  1  0.1  0.56  0.9  1.0
  O  O6  1  0.38  0.73  0.93  1.0
  O  O7  1  0.39  0.93  0.94  1.0
  O  O8  1  0.52  0.03  0.75  1.0
  O  O9  1  0.55  0.46  0.3  1.0
  O  O10  1  0.68  0.95  0.39  1.0
  O  O11  1  0.73  0.85  0.28  1.0
  O  O12  1  0.75  0.67  0.25  1.0
  O  O13  1  0.8  0.12  0.42  1.0
  O  O14  1  0.93  0.29  0.28  1.0
  O  O15  1  0.95  0.2  0.78  1.0

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