data_[Ba1Ta1Te1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ta  1.5000  1.4500  0.8200
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [6.6017]
_cell_length_b [6.6017]
_cell_length_c [6.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [BaTaTeS6]
_chemical_formula_sum '[Ba1 Ta1 Te1 S6]'
_cell_volume [254.5662]
_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
[
  Ba  Ba0  1  0.6667  0.3333  0.0000  1.0
  Ta  Ta1  1  0.0000  0.0000  0.5000  1.0
  Te  Te2  1  0.3333  0.6667  0.5000  1.0
  S  S3  6  0.0605  0.3200  0.7208  1.0
]