data_[Ba13In2]
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-1]
_cell_length_a [8.2540]
_cell_length_b [10.2108]
_cell_length_c [11.3298]
_cell_angle_alpha [115.2753]
_cell_angle_beta [90.3453]
_cell_angle_gamma [100.5207]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba13In2]
_chemical_formula_sum '[Ba13 In2]'
_cell_volume [845.1448]
_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  0.0168  0.4216  0.6298  1.0
  Ba  Ba1  2  0.1610  0.9976  0.6552  1.0
  Ba  Ba2  2  0.2319  0.4125  0.0073  1.0
  Ba  Ba3  2  0.3077  0.9147  0.2571  1.0
  Ba  Ba4  2  0.4227  0.7700  0.8509  1.0
  Ba  Ba5  2  0.4972  0.6528  0.4245  1.0
  Ba  Ba6  1  0.0000  0.0000  0.0000  1.0
  In  In7  2  0.1915  0.2776  0.3171  1.0
]