data_[Cr1Hg1Mo1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Hg  2.0000  1.5000  1.2450
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2265]
_cell_length_b [5.2630]
_cell_length_c [5.3390]
_cell_angle_alpha [82.9838]
_cell_angle_beta [76.3697]
_cell_angle_gamma [60.2272]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrHgMoO6]
_chemical_formula_sum '[Cr1 Hg1 Mo1 O6]'
_cell_volume [123.8824]
_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
[
  Cr  Cr0  1  0.6761  0.6430  0.5053  1.0
  Hg  Hg1  1  0.9987  0.9990  0.9968  1.0
  Mo  Mo2  1  0.3192  0.3576  0.4926  1.0
  O  O3  1  0.0372  0.3965  0.2907  1.0
  O  O4  1  0.3371  0.9974  0.6985  1.0
  O  O5  1  0.4283  0.6122  0.2888  1.0
  O  O6  1  0.5698  0.3931  0.7081  1.0
  O  O7  1  0.6676  0.0000  0.3036  1.0
  O  O8  1  0.9659  0.6014  0.7155  1.0
]