data_[K2Ta2Hg2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ta  1.5000  1.4500  0.8200
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2777]
_cell_length_b [7.8851]
_cell_length_c [9.6464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTaHgSe4]
_chemical_formula_sum '[K2 Ta2 Hg2 Se8]'
_cell_volume [464.1993]
_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  0.2542  0.2500  0.0915  1.0
  Ta  Ta1  2  0.1756  0.7500  0.2907  1.0
  Hg  Hg2  2  0.3089  0.2500  0.6654  1.0
  Se  Se3  4  0.0475  0.5036  0.7202  1.0
  Se  Se4  2  0.3342  0.7500  0.0847  1.0
  Se  Se5  2  0.4465  0.7500  0.5184  1.0
]