data_[K4Hg2As2Se8]
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 [P1]
_cell_length_a [8.0743]
_cell_length_b [8.3870]
_cell_length_c [9.1067]
_cell_angle_alpha [98.2614]
_cell_angle_beta [106.7709]
_cell_angle_gamma [110.8362]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2HgAsSe4]
_chemical_formula_sum '[K4 Hg2 As2 Se8]'
_cell_volume [530.5307]
_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  0.1734  0.4941  0.5452  1.0
  K  K1  1  0.3829  0.9925  0.2032  1.0
  K  K2  1  0.4362  0.4958  0.0282  1.0
  K  K3  1  0.8331  0.4510  0.8923  1.0
  Hg  Hg4  1  0.6182  0.9994  0.6252  1.0
  Hg  Hg5  1  0.9675  0.9739  0.4702  1.0
  As  As6  1  0.6502  0.4926  0.4536  1.0
  As  As7  1  0.8666  0.9641  0.9895  1.0
  Se  Se8  1  0.0037  0.1860  0.7189  1.0
  Se  Se9  1  0.4662  0.2644  0.5621  1.0
  Se  Se10  1  0.4705  0.6925  0.3896  1.0
  Se  Se11  1  0.5287  0.8817  0.8810  1.0
  Se  Se12  1  0.7584  0.3446  0.2367  1.0
  Se  Se13  1  0.9158  0.8014  0.1916  1.0
  Se  Se14  1  0.9325  0.6962  0.6607  1.0
  Se  Se15  1  0.9962  0.2697  0.1523  1.0
]