data_[K3Tl3P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3022]
_cell_length_b [4.3022]
_cell_length_c [21.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KTlP2]
_chemical_formula_sum '[K3 Tl3 P6]'
_cell_volume [337.1990]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7282  1
  Tl  Tl1  3  0.0000  0.0000  0.5321  1
  P  P2  3  0.0000  0.0000  0.2934  1
  P  P3  3  0.0000  0.0000  0.9463  1
]