data_[Cs3Ba6Sr3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5615]
_cell_length_b [4.5615]
_cell_length_c [46.0474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsBa2Sr]
_chemical_formula_sum '[Cs3 Ba6 Sr3]'
_cell_volume [829.7571]
_cell_formula_units_Z [3]
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
[
  Cs  Cs0  3  0.0000  0.0000  0.5001  1.0
  Ba  Ba1  3  0.0000  0.0000  0.0755  1.0
  Ba  Ba2  3  0.0000  0.0000  0.2578  1.0
  Sr  Sr3  3  0.0000  0.0000  0.6666  1.0
]