data_[K4Ti4Cu4Te12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.4347]
_cell_length_b [4.1982]
_cell_length_c [12.7894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KTiCuTe3]
_chemical_formula_sum '[K4 Ti4 Cu4 Te12]'
_cell_volume [667.6559]
_cell_formula_units_Z [4]
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  0.1812  0.7500  0.0205  1
  Ti  Ti1  4  0.0489  0.7500  0.3321  1
  Cu  Cu2  4  0.2376  0.2500  0.2109  1
  Te  Te3  4  0.0316  0.2500  0.1799  1
  Te  Te4  4  0.0851  0.7500  0.5742  1
  Te  Te5  4  0.2371  0.2500  0.8244  1
]