data_[Mo2H1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8356]
_cell_length_b [3.8102]
_cell_length_c [8.6141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mo2HO6]
_chemical_formula_sum '[Mo2 H1 O6]'
_cell_volume [123.7012]
_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
[
  Mo  Mo0  1  0.0737  0.0000  0.1711  1.0
  Mo  Mo1  1  0.9322  0.5000  0.8317  1.0
  H  H2  1  0.9744  0.0000  0.4491  1.0
  O  O3  1  0.0522  0.5000  0.1193  1.0
  O  O4  1  0.1786  0.0000  0.3953  1.0
  O  O5  1  0.4447  0.5000  0.8598  1.0
  O  O6  1  0.5753  0.0000  0.1726  1.0
  O  O7  1  0.8496  0.5000  0.6298  1.0
  O  O8  1  0.9631  0.0000  0.9031  1.0
]