data_[Ba6Y3Tc3S18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Tc  1.9000  1.3500  0.7417
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.1606]
_cell_length_b [7.1606]
_cell_length_c [16.8616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2YTcS6]
_chemical_formula_sum '[Ba6 Y3 Tc3 S18]'
_cell_volume [748.7252]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.2519  1
  Y  Y1  3  -0.0000  0.0000  0.0000  1
  Tc  Tc2  3  -0.0000  0.0000  0.5000  1
  S  S3  18  0.0213  0.4547  0.2475  1
]