data_[Tl4Tc4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Tc  1.9000  1.3500  0.7417
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.4688]
_cell_length_b [12.8195]
_cell_length_c [6.1864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlTcSe4]
_chemical_formula_sum '[Tl4 Tc4 Se16]'
_cell_volume [630.6786]
_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
[
  Tl  Tl0  4  0.0000  0.3715  0.7500  1
  Tc  Tc1  4  0.0000  0.0013  0.7500  1
  Se  Se2  8  0.0926  0.1504  0.0464  1
  Se  Se3  8  0.2360  0.0706  0.6098  1
]