data_[Ba1Sb1Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7007]
_cell_length_b [7.0918]
_cell_length_c [7.9851]
_cell_angle_alpha [114.9360]
_cell_angle_beta [92.1543]
_cell_angle_gamma [116.3477]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSb(TeS3)2]
_chemical_formula_sum '[Ba1 Sb1 Te2 S6]'
_cell_volume [296.3115]
_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  0.4868  0.9597  0.4669  1.0
  Sb  Sb1  1  0.0168  0.0396  0.0814  1.0
  Te  Te2  1  0.2074  0.4218  0.6753  1.0
  Te  Te3  1  0.6875  0.3705  0.0813  1.0
  S  S4  1  0.0281  0.4338  0.2846  1.0
  S  S5  1  0.2777  0.1994  0.8042  1.0
  S  S6  1  0.4473  0.3082  0.3079  1.0
  S  S7  1  0.5509  0.9210  0.8769  1.0
  S  S8  1  0.9080  0.4805  0.7948  1.0
  S  S9  1  0.9119  0.9000  0.3243  1.0
]