data_[K1Cu1Hg2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4707]
_cell_length_b [7.6824]
_cell_length_c [7.7614]
_cell_angle_alpha [118.0799]
_cell_angle_beta [100.6838]
_cell_angle_gamma [99.5955]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCu(HgBr3)2]
_chemical_formula_sum '[K1 Cu1 Hg2 Br6]'
_cell_volume [369.2657]
_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
[
  K  K0  1  0.6157  0.4169  0.2015  1.0
  Cu  Cu1  1  0.9342  0.2169  0.6576  1.0
  Hg  Hg2  1  0.2694  0.9227  0.4755  1.0
  Hg  Hg3  1  0.9461  0.8691  0.9707  1.0
  Br  Br4  1  0.2443  0.5538  0.3566  1.0
  Br  Br5  1  0.2825  0.2857  0.7448  1.0
  Br  Br6  1  0.3210  0.9676  0.1317  1.0
  Br  Br7  1  0.7743  0.0797  0.8376  1.0
  Br  Br8  1  0.7901  0.4717  0.6581  1.0
  Br  Br9  1  0.8376  0.8928  0.3043  1.0
]