data_[K2Tl2P4S14]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.0267]
_cell_length_b [10.2809]
_cell_length_c [6.7987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1621]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KTlP2S7]
_chemical_formula_sum '[K2 Tl2 P4 S14]'
_cell_volume [614.3604]
_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  0.9714  0.5000  1.0
  Tl  Tl1  2  0.0000  0.5181  0.0000  1.0
  P  P2  4  0.2045  0.8497  0.0884  1.0
  S  S3  4  0.1633  0.4726  0.7123  1.0
  S  S4  4  0.1664  0.6925  0.2550  1.0
  S  S5  4  0.2117  0.3162  0.1579  1.0
  S  S6  2  0.0000  0.9670  0.0000  1.0
]