data_[Cs3Ca3Hg6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.6839]
_cell_length_b [7.6839]
_cell_length_c [21.4109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [CsCa(HgBr3)2]
_chemical_formula_sum '[Cs3 Ca3 Hg6 Br18]'
_cell_volume [1094.7892]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.5242  1.0
  Ca  Ca1  3  0.0000  0.0000  0.9899  1.0
  Hg  Hg2  3  0.0000  0.0000  0.3119  1.0
  Hg  Hg3  3  0.0000  0.0000  0.7976  1.0
  Br  Br4  9  0.0049  0.6551  0.0541  1.0
  Br  Br5  9  0.0084  0.4571  0.5643  1.0
]