data_[Ta9Fe2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.3557]
_cell_length_b [10.3557]
_cell_length_c [3.3183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ta9(FeS3)2]
_chemical_formula_sum '[Ta9 Fe2 S6]'
_cell_volume [308.1849]
_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  6  0.2009  0.4630  0.5000  1.0
  Ta  Ta1  3  0.0000  0.5415  0.0000  1.0
  Fe  Fe2  2  0.3333  0.6667  0.0000  1.0
  S  S3  3  0.0000  0.2943  0.0000  1.0
  S  S4  3  0.0000  0.7252  0.5000  1.0
]