data_[Tc4S4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  S  2.5800  1.0000  0.8800
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.8798]
_cell_length_b [5.9041]
_cell_length_c [5.5191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1883]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TcSF]
_chemical_formula_sum '[Tc4 S4 F4]'
_cell_volume [210.4110]
_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  4  0.4746  0.1581  0.6735  1
  S  S1  4  0.2435  0.0925  0.2634  1
  F  F2  4  0.2889  0.6004  0.2459  1
]