data_[Ta16Hg16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [C2/c]
_cell_length_a [11.6806]
_cell_length_b [10.1152]
_cell_length_c [16.3307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TaHgSe2]
_chemical_formula_sum '[Ta16 Hg16 Se32]'
_cell_volume [1928.9420]
_cell_formula_units_Z [16]
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
[
  Ta  Ta0  8  0.0861  0.3037  0.8204  1
  Ta  Ta1  8  0.0985  0.1000  0.6946  1
  Hg  Hg2  8  0.1567  0.3528  0.4697  1
  Hg  Hg3  8  0.2064  0.1000  0.3723  1
  Se  Se4  8  0.0081  0.1936  0.5621  1
  Se  Se5  8  0.2405  0.3360  0.2112  1
  Se  Se6  8  0.2491  0.0495  0.1134  1
  Se  Se7  4  0.0000  0.1014  0.2500  1
  Se  Se8  4  0.0000  0.4986  0.7500  1
]