data_[K4Sc4Ti4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2456]
_cell_length_b [16.1986]
_cell_length_c [11.1330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KScTiTe3]
_chemical_formula_sum '[K4 Sc4 Ti4 Te12]'
_cell_volume [765.6503]
_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  0.0000  0.2495  0.7500  1
  Sc  Sc1  4  0.0000  0.0000  0.0000  1
  Ti  Ti2  4  0.0000  0.4673  0.2500  1
  Te  Te3  8  0.0000  0.3751  0.0500  1
  Te  Te4  4  0.0000  0.0736  0.2500  1
]