data_[Tc16Au16Se32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Au  2.5400  1.3500  1.0700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5837]
_cell_length_b [10.6593]
_cell_length_c [12.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0890]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TcAuSe2]
_chemical_formula_sum '[Tc16 Au16 Se32]'
_cell_volume [1278.8682]
_cell_formula_units_Z [16]
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  8  0.0094  0.0920  0.3656  1
  Tc  Tc1  8  0.2129  0.1308  0.8744  1
  Au  Au2  8  0.0734  0.4254  0.5897  1
  Au  Au3  8  0.1701  0.3147  0.3995  1
  Se  Se4  8  0.0901  0.2618  0.0051  1
  Se  Se5  8  0.1628  0.0219  0.5191  1
  Se  Se6  8  0.2097  0.1746  0.2339  1
  Se  Se7  4  0.0000  0.0970  0.7500  1
  Se  Se8  4  0.0000  0.4548  0.2500  1
]