data_[Hg2Se2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.4705]
_cell_length_b [3.7987]
_cell_length_c [5.8958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgSeBr2]
_chemical_formula_sum '[Hg2 Se2 Br4]'
_cell_volume [298.6707]
_cell_formula_units_Z [2]
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  2  0.4152  0.0000  0.2537  1
  Se  Se1  2  0.3228  0.5000  0.4668  1
  Br  Br2  2  0.0212  0.0000  0.0690  1
  Br  Br3  2  0.2408  0.0000  0.7105  1
]