data_[Hg1Mo1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.7287]
_cell_length_b [6.7287]
_cell_length_c [17.7845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [HgMoCl6]
_chemical_formula_sum '[Hg1 Mo1 Cl6]'
_cell_volume [697.3280]
_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  0.0000  0.0000  0.5000  1
  Mo  Mo1  1  0.3333  0.6667  0.5000  1
  Cl  Cl2  6  0.0495  0.3722  0.5783  1
]