data_[Ba4Y2Tc2S12]
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 [C2/m]
_cell_length_a [12.1892]
_cell_length_b [6.9837]
_cell_length_c [7.2071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.5552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2YTcS6]
_chemical_formula_sum '[Ba4 Y2 Tc2 S12]'
_cell_volume [499.1278]
_cell_formula_units_Z [2]
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  4  0.2490  0.5000  0.2452  1
  Y  Y1  2  0.0000  0.5000  0.5000  1
  Tc  Tc2  2  0.0000  0.0000  0.0000  1
  S  S3  8  0.0357  0.2397  0.8018  1
  S  S4  4  0.2358  0.0000  0.3025  1
]