data_[Cs2Hg4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3057]
_cell_length_b [8.5397]
_cell_length_c [10.1825]
_cell_angle_alpha [92.4777]
_cell_angle_beta [106.7871]
_cell_angle_gamma [113.5723]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs(HgBr2)2]
_chemical_formula_sum '[Cs2 Hg4 Br8]'
_cell_volume [623.2956]
_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
[
  Cs  Cs0  1  0.0693  0.1486  0.0280  1.0
  Cs  Cs1  1  0.8566  0.4615  0.4074  1.0
  Hg  Hg2  1  0.3518  0.7408  0.8903  1.0
  Hg  Hg3  1  0.3974  0.8953  0.2896  1.0
  Hg  Hg4  1  0.4346  0.3361  0.6559  1.0
  Hg  Hg5  1  0.5480  0.8586  0.5470  1.0
  Br  Br6  1  0.0266  0.7569  0.1717  1.0
  Br  Br7  1  0.1425  0.3199  0.7031  1.0
  Br  Br8  1  0.1949  0.8475  0.6907  1.0
  Br  Br9  1  0.3763  0.3947  0.3902  1.0
  Br  Br10  1  0.4368  0.6088  0.0985  1.0
  Br  Br11  1  0.5269  0.0995  0.1125  1.0
  Br  Br12  1  0.6691  0.7576  0.7820  1.0
  Br  Br13  1  0.7193  0.2742  0.7332  1.0
]