data_[Tc8Hg4F44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Hg  2.0000  1.5000  1.2450
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0221]
_cell_length_b [9.0221]
_cell_length_c [10.4698]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tc2HgF11]
_chemical_formula_sum '[Tc8 Hg4 F44]'
_cell_volume [852.2312]
_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
[
  Tc  Tc0  8  0.1609  0.3391  0.0000  1
  Hg  Hg1  4  0.0000  0.0000  0.2500  1
  F  F2  32  0.0560  0.2306  0.1310  1
  F  F3  8  0.1949  0.3051  0.5000  1
  F  F4  4  0.0000  0.5000  0.0000  1
]