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 [11.2301]
_cell_length_b [5.8838]
_cell_length_c [12.0202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5In4]
_chemical_formula_sum '[Ba10 In8]'
_cell_volume [751.6373]
_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  0.1073  0.0000  0.3999  1
  Ba  Ba1  4  0.2306  0.5000  0.1902  1
  Ba  Ba2  2  0.0000  0.0000  0.0000  1
  In  In3  4  0.0894  0.5000  0.6209  1
  In  In4  4  0.1111  0.5000  0.8701  1
]