data_[Cs4Zr2Hg4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6533]
_cell_length_b [15.3827]
_cell_length_c [8.7369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7602]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Zr(HgBr3)2]
_chemical_formula_sum '[Cs4 Zr2 Hg4 Br12]'
_cell_volume [1056.0771]
_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  4  0.0000  0.3312  0.5000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1956  0.0000  1.0
  Br  Br3  8  0.2060  0.1221  0.6957  1.0
  Br  Br4  4  0.1718  0.0000  0.3087  1.0
]