data_[K2Hg2As2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.8018]
_cell_length_b [4.1594]
_cell_length_c [10.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KHgAsSe3]
_chemical_formula_sum '[K2 Hg2 As2 Se6]'
_cell_volume [360.4672]
_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  2  0.2061  0.2500  0.2505  1.0
  Hg  Hg1  2  0.1045  0.2500  0.6232  1.0
  As  As2  2  0.3361  0.7500  0.8921  1.0
  Se  Se3  2  0.1341  0.2500  0.8926  1.0
  Se  Se4  2  0.2276  0.7500  0.5190  1.0
  Se  Se5  2  0.4504  0.7500  0.1351  1.0
]