data_[Sn3Hg3Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3596]
_cell_length_b [4.3596]
_cell_length_c [30.2422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [SnHgBr2]
_chemical_formula_sum '[Sn3 Hg3 Br6]'
_cell_volume [497.7760]
_cell_formula_units_Z [3]
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
[
  Sn  Sn0  3  0.0000  0.0000  0.3335  1.0
  Hg  Hg1  3  0.0000  0.0000  0.4997  1.0
  Br  Br2  3  0.0000  0.0000  0.7226  1.0
  Br  Br3  3  0.0000  0.0000  0.9442  1.0
]