data_[K2Ti2Cu2Te2Se2S2]
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
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.4325]
_cell_length_b [3.7961]
_cell_length_c [9.6932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8507]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTiCuTeSeS]
_chemical_formula_sum '[K2 Ti2 Cu2 Te2 Se2 S2]'
_cell_volume [283.7858]
_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  2  0.2915  0.2500  0.7893  1
  Ti  Ti1  2  0.3254  0.7500  0.3475  1
  Cu  Cu2  2  0.0826  0.2500  0.1013  1
  Te  Te3  2  0.0919  0.2500  0.3685  1
  Se  Se4  2  0.2452  0.7500  0.0636  1
  S  S5  2  0.4755  0.7500  0.6285  1
]