data_[Ta4Ni1S8]
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-3m1]
_cell_length_a [3.3553]
_cell_length_b [3.3553]
_cell_length_c [26.3439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ta4NiS8]
_chemical_formula_sum '[Ta4 Ni1 S8]'
_cell_volume [256.8404]
_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  2  0.0000  0.0000  0.1121  1.0
  Ta  Ta1  2  0.0000  0.0000  0.3734  1.0
  Ni  Ni2  1  0.0000  0.0000  0.0000  1.0
  S  S3  2  0.3333  0.6667  0.3139  1.0
  S  S4  2  0.3333  0.6667  0.8286  1.0
  S  S5  2  0.3333  0.6667  0.4327  1.0
  S  S6  2  0.3333  0.6667  0.9474  1.0
]