data_[Ta6Mo2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [25.5233]
_cell_length_b [3.3122]
_cell_length_c [5.7479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ta3MoS8]
_chemical_formula_sum '[Ta6 Mo2 S16]'
_cell_volume [484.5285]
_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  2  0.1250  0.5000  0.2114  1.0
  Ta  Ta1  2  0.3750  0.5000  0.9584  1.0
  Ta  Ta2  2  0.3751  0.0000  0.4594  1.0
  Mo  Mo3  2  0.1249  0.0000  0.7064  1.0
  S  S4  2  0.0638  0.0000  0.3578  1.0
  S  S5  2  0.0648  0.5000  0.8510  1.0
  S  S6  2  0.1850  0.5000  0.8911  1.0
  S  S7  2  0.1861  0.0000  0.3990  1.0
  S  S8  2  0.3131  0.0000  0.1042  1.0
  S  S9  2  0.3131  0.5000  0.6037  1.0
  S  S10  2  0.4369  0.0000  0.1453  1.0
  S  S11  2  0.4370  0.5000  0.6454  1.0
]