data_[Ta6Se6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [18.6935]
_cell_length_b [9.6679]
_cell_length_c [7.6386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [TaSeS]
_chemical_formula_sum '[Ta6 Se6 S6]'
_cell_volume [1380.5078]
_cell_formula_units_Z [6]
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  4  0.0007  0.7461  0.3148  1
  Ta  Ta1  2  0.0000  0.0000  0.0687  1
  Se  Se2  4  0.0988  0.6993  0.5654  1
  Se  Se3  2  0.0000  0.0000  0.4008  1
  S  S4  4  0.0842  0.2062  0.0655  1
  S  S5  2  0.0000  0.0000  0.7528  1
]