data_[Ba8Sr20]
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 [C2/c]
_cell_length_a [19.1424]
_cell_length_b [7.5106]
_cell_length_c [11.1942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2Sr5]
_chemical_formula_sum '[Ba8 Sr20]'
_cell_volume [1607.4311]
_cell_formula_units_Z [4]
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  8  0.0722  0.3321  0.6065  1.0
  Sr  Sr1  8  0.1452  0.1660  0.9642  1.0
  Sr  Sr2  8  0.2139  0.3321  0.3209  1.0
  Sr  Sr3  4  0.0000  0.1669  0.2500  1.0
]