data_[K4Ta4Hg4]
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
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.3104]
_cell_length_b [4.3244]
_cell_length_c [26.1474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [KTaHg]
_chemical_formula_sum '[K4 Ta4 Hg4]'
_cell_volume [374.3143]
_cell_formula_units_Z [4]
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  0.0000  0.5000  0.0144  1
  K  K1  2  0.0000  0.5000  0.6663  1
  Ta  Ta2  2  0.0000  0.0000  0.3502  1
  Ta  Ta3  2  0.0000  0.0000  0.8364  1
  Hg  Hg4  2  0.0000  0.5000  0.2455  1
  Hg  Hg5  2  0.0000  0.5000  0.4340  1
]