data_[K6Ti2Cr4Se12]
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
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7917]
_cell_length_b [11.6231]
_cell_length_c [7.8441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Ti(CrSe3)2]
_chemical_formula_sum '[K6 Ti2 Cr4 Se12]'
_cell_volume [591.4839]
_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  0.1656  0.5000  1.0
  K  K1  2  0.0000  0.5000  0.5000  1.0
  Ti  Ti2  2  0.0000  0.0000  0.0000  1.0
  Cr  Cr3  4  0.0000  0.3333  0.0000  1.0
  Se  Se4  8  0.2295  0.1687  0.1815  1.0
  Se  Se5  4  0.2213  0.5000  0.1814  1.0
]