data_[K4Sc2Hg4Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3434]
_cell_length_b [4.4006]
_cell_length_c [8.7192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Sc(HgTe2)2]
_chemical_formula_sum '[K4 Sc2 Hg4 Te8]'
_cell_volume [602.7758]
_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  4  0.1295  0.0000  0.5861  1.0
  Sc  Sc1  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  4  0.1873  0.5000  0.0038  1.0
  Te  Te3  4  0.0102  0.5000  0.7706  1.0
  Te  Te4  4  0.1820  0.0000  0.2267  1.0
]