data_[Tc4S4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0573]
_cell_length_b [5.2845]
_cell_length_c [7.3395]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TcSO]
_chemical_formula_sum '[Tc4 S4 O4]'
_cell_volume [165.5222]
_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  0.4043  0.2268  0.3834  1
  S  S1  4  0.0924  0.5788  0.8867  1
  O  O2  4  0.4229  0.0832  0.1329  1
]