data_[K3Ti3Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1183]
_cell_length_b [4.1183]
_cell_length_c [24.8907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KTiTe2]
_chemical_formula_sum '[K3 Ti3 Te6]'
_cell_volume [365.6066]
_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
[
  K  K0  3  0.0000  0.0000  0.5007  1.0
  Ti  Ti1  3  0.0000  0.0000  0.3330  1.0
  Te  Te2  3  0.0000  0.0000  0.7304  1.0
  Te  Te3  3  0.0000  0.0000  0.9360  1.0
]