data_[Ba6Sr6]
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 [Cm]
_cell_length_a [16.2335]
_cell_length_b [4.3708]
_cell_length_c [10.4085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaSr]
_chemical_formula_sum '[Ba6 Sr6]'
_cell_volume [711.4573]
_cell_formula_units_Z [6]
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  0.0019  0.0000  0.0001  1.0
  Ba  Ba1  2  0.3318  0.0000  0.6645  1.0
  Ba  Ba2  2  0.3884  0.0000  0.2789  1.0
  Sr  Sr3  2  0.0583  0.0000  0.6126  1.0
  Sr  Sr4  2  0.1649  0.5000  0.3341  1.0
  Sr  Sr5  2  0.2213  0.5000  0.9431  1.0
]