data_[K3Ca3Hg6Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [7.5474]
_cell_length_b [7.5474]
_cell_length_c [21.1504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [KCa(HgBr3)2]
_chemical_formula_sum '[K3 Ca3 Hg6 Br18]'
_cell_volume [1043.3785]
_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
[
  K  K0  3  0.0000  0.0000  0.4921  1
  Ca  Ca1  3  0.0000  0.0000  0.0086  1
  Hg  Hg2  3  0.0000  0.0000  0.2003  1
  Hg  Hg3  3  0.0000  0.0000  0.6896  1
  Br  Br4  9  0.0182  0.6707  0.2751  1
  Br  Br5  9  0.0745  0.3434  0.7658  1
]