data_[Tc2Se4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3316]
_cell_length_b [3.2042]
_cell_length_c [10.6043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TcSe2I]
_chemical_formula_sum '[Tc2 Se4 I2]'
_cell_volume [209.4382]
_cell_formula_units_Z [2]
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  2  0.4357  0.0000  0.8141  1
  Se  Se1  2  0.2014  0.5000  0.6629  1
  Se  Se2  2  0.3172  0.5000  0.9653  1
  I  I3  2  0.2601  0.0000  0.3105  1
]