data_[K2Ti2Cu2S6]
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 [P2_1/m]
_cell_length_a [8.2758]
_cell_length_b [3.6347]
_cell_length_c [9.1329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KTiCuS3]
_chemical_formula_sum '[K2 Ti2 Cu2 S6]'
_cell_volume [253.1538]
_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  0.2312  0.7500  0.2570  1.0
  Ti  Ti1  2  0.3140  0.2500  0.8380  1.0
  Cu  Cu2  2  0.0839  0.7500  0.6054  1.0
  S  S3  2  0.1238  0.7500  0.8646  1.0
  S  S4  2  0.2302  0.2500  0.5558  1.0
  S  S5  2  0.4709  0.2500  0.1374  1.0
]