data_[K2Hg6As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Hg  2.0000  1.5000  1.2450
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2309]
_cell_length_b [7.2688]
_cell_length_c [7.5941]
_cell_angle_alpha [75.8364]
_cell_angle_beta [89.1969]
_cell_angle_gamma [89.4731]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KHg3As]
_chemical_formula_sum '[K2 Hg6 As2]'
_cell_volume [333.4511]
_cell_formula_units_Z [2]
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  0.6918  0.5463  0.2530  1.0
  K  K1  1  0.9016  0.1327  0.8652  1.0
  Hg  Hg2  1  0.2222  0.5485  0.4880  1.0
  Hg  Hg3  1  0.2438  0.5646  0.9668  1.0
  Hg  Hg4  1  0.3882  0.9592  0.6510  1.0
  Hg  Hg5  1  0.4766  0.0963  0.2101  1.0
  Hg  Hg6  1  0.7986  0.6806  0.7066  1.0
  Hg  Hg7  1  0.9628  0.0883  0.3977  1.0
  As  As8  1  0.1535  0.7816  0.1792  1.0
  As  As9  1  0.3970  0.3456  0.7747  1.0
]