data_[Cs1Hg1Pb2Br8]
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
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7876]
_cell_length_b [8.6357]
_cell_length_c [9.9982]
_cell_angle_alpha [95.9366]
_cell_angle_beta [105.5881]
_cell_angle_gamma [93.8447]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsHg(PbBr4)2]
_chemical_formula_sum '[Cs1 Hg1 Pb2 Br8]'
_cell_volume [476.3977]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.3120  0.5474  0.2032  1.0
  Br  Br3  2  0.0962  0.8046  0.8289  1.0
  Br  Br4  2  0.2016  0.3819  0.8941  1.0
  Br  Br5  2  0.2492  0.5024  0.5038  1.0
  Br  Br6  2  0.3899  0.8771  0.2712  1.0
]