data_[K6Zr2Ti4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7516]
_cell_length_b [11.6779]
_cell_length_c [7.9923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2948]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Zr(TiSe3)2]
_chemical_formula_sum '[K6 Zr2 Ti4 Se12]'
_cell_volume [604.8362]
_cell_formula_units_Z [2]
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  4  0.0000  0.1672  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti3  4  0.0000  0.3431  0.0000  1.0
  Se  Se4  8  0.2339  0.1709  0.1917  1.0
  Se  Se5  4  0.2276  0.5000  0.2001  1.0
]