data_[K4Ti2Cu4S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [5.5833]
_cell_length_b [5.5833]
_cell_length_c [12.9566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [K2Ti(CuS2)2]
_chemical_formula_sum '[K4 Ti2 Cu4 S8]'
_cell_volume [403.8914]
_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  0.2576  0.2576  0.0000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.2500  1.0
  Cu  Cu2  4  0.0000  0.5000  0.2500  1.0
  S  S3  8  0.2390  0.2390  0.3496  1.0
]