data_[Hg2Br1Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1245]
_cell_length_b [4.1896]
_cell_length_c [11.5288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Hg2BrCl3]
_chemical_formula_sum '[Hg2 Br1 Cl3]'
_cell_volume [199.2176]
_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  0.5000  0.5035  1
  Hg  Hg1  1  0.5000  0.0000  0.0012  1
  Br  Br2  1  0.0000  0.0000  0.3606  1
  Cl  Cl3  1  0.0000  0.0000  0.8718  1
  Cl  Cl4  1  0.5000  0.5000  0.1282  1
  Cl  Cl5  1  0.5000  0.5000  0.6346  1
]