data_MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.89
_cell_length_c   28.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoO3
_chemical_formula_sum   'Mo2 O6'
_cell_volume   410.22
_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
  Mo  Mo0  1  0.25  0.43  0.32  1.0
  Mo  Mo1  1  0.75  0.57  0.22  1.0
  O  O2  1  0.25  0.47  0.38  1.0
  O  O3  1  0.75  0.53  0.16  1.0
  O  O4  1  0.25  0.5  0.24  1.0
  O  O5  1  0.75  0.5  0.3  1.0
  O  O6  1  0.25  0.98  0.32  1.0
  O  O7  1  0.75  0.02  0.23  1.0

Mo Mo O O O O O O 0 5 - o o 0 5 o o o 0 6 o - o 0 2 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 7 o + o 
data_MoO3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   3.89
_cell_length_b   3.7
_cell_length_c   28.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   MoO3
_chemical_formula_sum   'Mo2 O6'
_cell_volume   410.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  2  0.43  0.75  0.05  1.0
  O  O1  2  0.02  0.25  0.96  1.0
  O  O2  2  0.47  0.75  0.11  1.0
  O  O3  2  0.5  0.75  0.97  1.0
