data_[Ba1Sr1Sn6]
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
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.3075]
_cell_length_b [7.3075]
_cell_length_c [5.3835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaSrSn6]
_chemical_formula_sum '[Ba1 Sr1 Sn6]'
_cell_volume [248.9612]
_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  1  0.3333  0.6667  0.5000  1.0
  Sr  Sr1  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  3  0.3735  0.1868  0.5000  1.0
  Sn  Sn3  3  0.5218  0.0437  0.0000  1.0
]