data_[Ta6Pb2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [5.8077]
_cell_length_b [5.8077]
_cell_length_c [15.0006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ta3PbS6]
_chemical_formula_sum '[Ta6 Pb2 S12]'
_cell_volume [438.1802]
_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
[
  Ta  Ta0  4  0.3333  0.6667  0.7500  1
  Ta  Ta1  2  0.0000  0.0000  0.2500  1
  Pb  Pb2  2  0.0000  0.0000  0.0000  1
  S  S3  12  0.0000  0.3367  0.1462  1
]