data_[Ba10Te2I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5668]
_cell_length_b [7.0024]
_cell_length_c [9.9369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6504]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5TeI5]
_chemical_formula_sum '[Ba10 Te2 I10]'
_cell_volume [1026.2988]
_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  0.1595  0.0000  0.3212  1
  Ba  Ba1  4  0.1654  0.0000  0.8445  1
  Ba  Ba2  2  0.0000  0.5000  0.0000  1
  Te  Te3  2  0.0000  0.0000  0.0000  1
  I  I4  4  0.1604  0.5000  0.8184  1
  I  I5  4  0.1676  0.5000  0.3396  1
  I  I6  2  0.0000  0.0000  0.5000  1
]