data_[Ta9Ni2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [10.1999]
_cell_length_b [10.1999]
_cell_length_c [3.3965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ta9(NiS3)2]
_chemical_formula_sum '[Ta9 Ni2 S6]'
_cell_volume [306.0274]
_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  0.1974  0.4605  0.5000  1.0
  Ta  Ta1  3  0.0000  0.5457  0.0000  1.0
  Ni  Ni2  2  0.3333  0.6667  0.0000  1.0
  S  S3  3  0.0000  0.2956  0.0000  1.0
  S  S4  3  0.0000  0.7285  0.5000  1.0
]