data_[Ba1Cu2Te2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8166]
_cell_length_b [7.5060]
_cell_length_c [7.5391]
_cell_angle_alpha [116.9144]
_cell_angle_beta [91.0598]
_cell_angle_gamma [115.4088]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCu2(TeS3)2]
_chemical_formula_sum '[Ba1 Cu2 Te2 S6]'
_cell_volume [299.6584]
_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  0.5000  0.0000  0.5000  1
  Cu  Cu1  2  0.0412  0.4215  0.1053  1
  Te  Te2  2  0.2061  0.3767  0.5397  1
  S  S3  2  0.0135  0.7785  0.2373  1
  S  S4  2  0.2111  0.7406  0.7422  1
  S  S5  2  0.4056  0.4913  0.2642  1
]