data_[Ba6In6]
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
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.9339]
_cell_length_b [13.3185]
_cell_length_c [7.5836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [BaIn]
_chemical_formula_sum '[Ba6 In6]'
_cell_volume [498.3330]
_cell_formula_units_Z [6]
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  0.0000  0.3030  0.3040  1.0
  Ba  Ba1  2  0.0000  0.0000  0.0872  1.0
  In  In2  4  0.0000  0.3879  0.8621  1.0
  In  In3  2  0.0000  0.0000  0.5786  1.0
]