data_[Ti15Tc6O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Tc  1.9000  1.3500  0.7417
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1750]
_cell_length_b [3.1750]
_cell_length_c [45.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ti5(TcO)2]
_chemical_formula_sum '[Ti15 Tc6 O6]'
_cell_volume [393.6023]
_cell_formula_units_Z [3]
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
[
  Ti  Ti0  3  0.0000  0.0000  0.0116  1
  Ti  Ti1  3  0.0000  0.0000  0.1145  1
  Ti  Ti2  3  0.0000  0.0000  0.2542  1
  Ti  Ti3  3  0.0000  0.0000  0.3966  1
  Ti  Ti4  3  0.0000  0.0000  0.5389  1
  Tc  Tc5  3  0.0000  0.0000  0.3045  1
  Tc  Tc6  3  0.0000  0.0000  0.4885  1
  O  O7  3  0.0000  0.0000  0.0625  1
  O  O8  3  0.0000  0.0000  0.8968  1
]