data_[K1Ti1Cu2Cl8]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1464]
_cell_length_b [6.8598]
_cell_length_c [8.5000]
_cell_angle_alpha [70.0282]
_cell_angle_beta [81.9059]
_cell_angle_gamma [83.7102]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KTi(CuCl4)2]
_chemical_formula_sum '[K1 Ti1 Cu2 Cl8]'
_cell_volume [332.7505]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Ti  Ti1  1  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  2  0.4856  0.0211  0.3168  1.0
  Cl  Cl3  2  0.1163  0.9840  0.2641  1.0
  Cl  Cl4  2  0.1493  0.3161  0.8688  1.0
  Cl  Cl5  2  0.3404  0.8177  0.9392  1.0
  Cl  Cl6  2  0.4891  0.2621  0.4533  1.0
]