data_[Ba16In4Sb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.6133]
_cell_length_b [6.0082]
_cell_length_c [8.4363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8In2Sb]
_chemical_formula_sum '[Ba16 In4 Sb2]'
_cell_volume [1040.2719]
_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  0.0270  0.0000  0.7862  1.0
  Ba  Ba1  4  0.0973  0.5000  0.4349  1.0
  Ba  Ba2  4  0.1631  0.5000  0.9564  1.0
  Ba  Ba3  4  0.2075  0.0000  0.3073  1.0
  In  In4  4  0.1817  0.0000  0.7025  1.0
  Sb  Sb5  2  0.0000  0.5000  0.0000  1.0
]