data_[K2Th2Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Th  1.3000  1.8000  1.0800
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.8209]
_cell_length_b [4.8209]
_cell_length_c [9.5435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KThTe]
_chemical_formula_sum '[K2 Th2 Te2]'
_cell_volume [221.8019]
_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  0.0000  0.5000  0.8630  1
  Th  Th1  2  0.0000  0.0000  0.5000  1
  Te  Te2  2  0.0000  0.5000  0.2549  1
]