data_[K6Ca3Hg3Br18]
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 [7.8949]
_cell_length_b [7.8949]
_cell_length_c [19.4387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2CaHgBr6]
_chemical_formula_sum '[K6 Ca3 Hg3 Br18]'
_cell_volume [1049.2784]
_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  0.4616  1
  K  K1  3  0.0000  0.0000  0.9593  1
  Ca  Ca2  3  0.0000  0.0000  0.1826  1
  Hg  Hg3  3  0.0000  0.0000  0.6832  1
  Br  Br4  9  0.0779  0.3390  0.7581  1
  Br  Br5  9  0.0807  0.7348  0.2591  1
]