data_[Cs8Cu4Hg4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6147]
_cell_length_b [20.8840]
_cell_length_c [14.9384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2CuHgBr5]
_chemical_formula_sum '[Cs8 Cu4 Hg4 Br20]'
_cell_volume [1439.6694]
_cell_formula_units_Z [4]
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  0.1249  0.7098  1.0
  Cs  Cs1  4  0.0000  0.1288  0.3230  1.0
  Cu  Cu2  4  0.0000  0.4179  0.4114  1.0
  Hg  Hg3  4  0.0000  0.2091  0.0307  1.0
  Br  Br4  4  0.0000  0.0818  0.9982  1.0
  Br  Br5  4  0.0000  0.2980  0.6563  1.0
  Br  Br6  4  0.0000  0.3021  0.3806  1.0
  Br  Br7  4  0.0000  0.3365  0.0177  1.0
  Br  Br8  4  0.0000  0.4968  0.2964  1.0
]