data_[Cs2Mg1Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mg  1.3100  1.5000  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 [7.9516]
_cell_length_b [7.9727]
_cell_length_c [8.6095]
_cell_angle_alpha [80.1453]
_cell_angle_beta [79.9718]
_cell_angle_gamma [82.5410]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2MgHgI6]
_chemical_formula_sum '[Cs2 Mg1 Hg1 I6]'
_cell_volume [526.7126]
_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  0.0334  0.6765  0.7975  1.0
  Cs  Cs1  1  0.6921  0.0322  0.2913  1.0
  Mg  Mg2  1  0.4000  0.5420  0.2995  1.0
  Hg  Hg3  1  0.5582  0.4165  0.7938  1.0
  I  I4  1  0.1980  0.8368  0.3346  1.0
  I  I5  1  0.3019  0.3488  0.0935  1.0
  I  I6  1  0.3513  0.3039  0.5833  1.0
  I  I7  1  0.5449  0.7710  0.7381  1.0
  I  I8  1  0.7450  0.5540  0.2299  1.0
  I  I9  1  0.8519  0.1950  0.8235  1.0
]