data_[Cs1Ti1Sn1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.0752]
_cell_length_b [7.0752]
_cell_length_c [7.5559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CsTiSnCl6]
_chemical_formula_sum '[Cs1 Ti1 Sn1 Cl6]'
_cell_volume [327.5674]
_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
[
  Cs  Cs0  1  0.6667  0.3333  0.0000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.5000  1.0
  Sn  Sn2  1  0.3333  0.6667  0.5000  1.0
  Cl  Cl3  6  0.0183  0.2917  0.3118  1.0
]