data_[Ba13Sr2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2320]
_cell_length_b [11.1933]
_cell_length_c [11.2316]
_cell_angle_alpha [65.9749]
_cell_angle_beta [82.1796]
_cell_angle_gamma [82.0399]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba13Sr2]
_chemical_formula_sum '[Ba13 Sr2]'
_cell_volume [932.5138]
_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  0.1325  0.7959  0.4677  1.0
  Ba  Ba1  2  0.2008  0.1997  0.2000  1.0
  Ba  Ba2  2  0.2644  0.5994  0.9333  1.0
  Ba  Ba3  2  0.3330  0.0008  0.6658  1.0
  Ba  Ba4  2  0.3954  0.4018  0.4003  1.0
  Ba  Ba5  2  0.4686  0.7996  0.1336  1.0
  Ba  Ba6  1  0.0000  0.0000  0.0000  1.0
  Sr  Sr7  2  0.0674  0.3987  0.7352  1.0
]