data_[Tc1Pb1I1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [5.4375]
_cell_length_b [5.4375]
_cell_length_c [5.3430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [TcPbIO6]
_chemical_formula_sum '[Tc1 Pb1 I1 O6]'
_cell_volume [136.8063]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Pb  Pb1  1  0.6667  0.3333  0.0000  1
  I  I2  1  0.3333  0.6667  0.5000  1
  O  O3  6  0.0360  0.3243  0.7064  1
]