data_[Rb1Zr1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Zr  1.3300  1.5500  0.8600
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.9217]
_cell_length_b [7.9892]
_cell_length_c [8.0118]
_cell_angle_alpha [106.5310]
_cell_angle_beta [91.6988]
_cell_angle_gamma [111.8923]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [RbZrHgI6]
_chemical_formula_sum '[Rb1 Zr1 Hg1 I6]'
_cell_volume [445.7599]
_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
[
  Rb  Rb0  1  0.4133  0.7021  0.2610  1.0
  Zr  Zr1  1  0.5129  0.3456  0.7136  1.0
  Hg  Hg2  1  0.9951  0.8689  0.7331  1.0
  I  I3  1  0.2116  0.0504  0.4498  1.0
  I  I4  1  0.3113  0.5843  0.7497  1.0
  I  I5  1  0.3373  0.1951  0.9819  1.0
  I  I6  1  0.7045  0.5018  0.4556  1.0
  I  I7  1  0.7130  0.1063  0.6663  1.0
  I  I8  1  0.8010  0.6451  0.9887  1.0
]