data_[K4Tc4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tc  1.9000  1.3500  0.7417
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.2666]
_cell_length_b [3.8177]
_cell_length_c [9.9804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.8218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KTcI3]
_chemical_formula_sum '[K4 Tc4 I12]'
_cell_volume [802.7633]
_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
[
  K  K0  4  0.0863  0.5000  0.6108  1
  Tc  Tc1  4  0.2208  0.0000  0.9585  1
  I  I2  4  0.0450  0.0000  0.3145  1
  I  I3  4  0.1254  0.5000  0.9856  1
  I  I4  4  0.2312  0.0000  0.6967  1
]