data_[Cs1Ti1V1I6]
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
  V  1.6300  1.3500  0.7775
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.4082]
_cell_length_b [7.4082]
_cell_length_c [8.7043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CsTiVI6]
_chemical_formula_sum '[Cs1 Ti1 V1 I6]'
_cell_volume [413.7036]
_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  0.0000  0.0000  0.0000  1
  Ti  Ti1  1  0.3333  0.6667  0.5000  1
  V  V2  1  0.6667  0.3333  0.5000  1
  I  I3  6  0.3765  0.0008  0.6856  1
]