data_[Ba10In8]
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 [C2/m]
_cell_length_a [11.2799]
_cell_length_b [5.9029]
_cell_length_c [12.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5In4]
_chemical_formula_sum '[Ba10 In8]'
_cell_volume [757.8133]
_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  0.1071  0.0000  0.4001  1.0
  Ba  Ba1  4  0.2307  0.5000  0.1902  1.0
  Ba  Ba2  2  0.0000  0.0000  0.0000  1.0
  In  In3  4  0.0895  0.5000  0.6208  1.0
  In  In4  4  0.1106  0.5000  0.8700  1.0
]