data_[Ta5S11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [9.1939]
_cell_length_b [9.1939]
_cell_length_c [21.0863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Ta5S11]
_chemical_formula_sum '[Ta5 S11]'
_cell_volume [1543.5810]
_cell_formula_units_Z [1]
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  3  0.0000  0.5000  0.4725  1
  Ta  Ta1  2  0.3333  0.6667  0.5565  1
  S  S2  6  0.2008  0.4016  0.5065  1
  S  S3  3  0.0000  0.5000  0.3707  1
  S  S4  2  0.3333  0.6667  0.6593  1
]