data_[Cs1Zr1Hg1Br6]
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 [P1]
_cell_length_a [7.3762]
_cell_length_b [7.4849]
_cell_length_c [7.5656]
_cell_angle_alpha [100.4275]
_cell_angle_beta [98.1377]
_cell_angle_gamma [110.6982]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsZrHgBr6]
_chemical_formula_sum '[Cs1 Zr1 Hg1 Br6]'
_cell_volume [374.5706]
_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  0.3857  0.7147  0.2330  1.0
  Zr  Zr1  1  0.5164  0.3430  0.7152  1.0
  Hg  Hg2  1  0.0043  0.8653  0.7402  1.0
  Br  Br3  1  0.2064  0.0716  0.4625  1.0
  Br  Br4  1  0.3169  0.5760  0.7201  1.0
  Br  Br5  1  0.3564  0.1962  0.9805  1.0
  Br  Br6  1  0.6998  0.5045  0.4704  1.0
  Br  Br7  1  0.7072  0.1069  0.6907  1.0
  Br  Br8  1  0.8069  0.6214  0.9872  1.0
]