data_[Ba12Sb4Te2Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.8468]
_cell_length_b [4.9597]
_cell_length_c [9.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Sb2TeCl3]
_chemical_formula_sum '[Ba12 Sb4 Te2 Cl6]'
_cell_volume [969.6624]
_cell_formula_units_Z [2]
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  4  0.0016  0.0000  0.2546  1.0
  Ba  Ba1  4  0.1684  0.5000  0.5794  1.0
  Ba  Ba2  4  0.1688  0.5000  0.0876  1.0
  Sb  Sb3  4  0.1652  0.0000  0.3298  1.0
  Te  Te4  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl5  4  0.1651  0.0000  0.8341  1.0
  Cl  Cl6  2  0.0000  0.5000  0.5000  1.0
]