data_[Ba5In6]
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 [P-6m2]
_cell_length_a [6.4228]
_cell_length_b [6.4228]
_cell_length_c [11.7128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ba5In6]
_chemical_formula_sum '[Ba5 In6]'
_cell_volume [418.4436]
_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  2  0.0000  0.0000  0.1999  1.0
  Ba  Ba1  2  0.6667  0.3333  0.6702  1.0
  Ba  Ba2  1  0.3333  0.6667  0.0000  1.0
  In  In3  3  0.1593  0.3187  0.5000  1.0
  In  In4  2  0.3333  0.6667  0.7019  1.0
  In  In5  1  0.6667  0.3333  0.0000  1.0
]