data_[K1Zr3Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Zr  1.3300  1.5500  0.8600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.0380]
_cell_length_b [4.0380]
_cell_length_c [22.5101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K(ZrTe2)3]
_chemical_formula_sum '[K1 Zr3 Te6]'
_cell_volume [317.8652]
_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  0.0000  0.5000  1.0
  Zr  Zr1  2  0.0000  0.0000  0.3040  1.0
  Zr  Zr2  1  0.0000  0.0000  0.0000  1.0
  Te  Te3  2  0.3333  0.6667  0.2268  1.0
  Te  Te4  2  0.3333  0.6667  0.6147  1.0
  Te  Te5  2  0.3333  0.6667  0.9210  1.0
]