data_[Hg1Mo1I1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Mo  2.1600  1.4500  0.7750
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5129]
_cell_length_b [5.5404]
_cell_length_c [5.6933]
_cell_angle_alpha [72.6752]
_cell_angle_beta [62.5009]
_cell_angle_gamma [82.0871]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgMoIO6]
_chemical_formula_sum '[Hg1 Mo1 I1 O6]'
_cell_volume [147.2513]
_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
[
  Hg  Hg0  1  0.9749  0.0114  0.0518  1
  Mo  Mo1  1  0.6491  0.4734  0.6824  1
  I  I2  1  0.3596  0.5056  0.3234  1
  O  O3  1  0.3931  0.2747  0.9713  1
  O  O4  1  0.4074  0.7113  0.5132  1
  O  O5  1  0.5865  0.6974  0.9634  1
  O  O6  1  0.6631  0.3118  0.4016  1
  O  O7  1  0.9788  0.2970  0.7236  1
  O  O8  1  0.9878  0.7173  0.3693  1
]