data_[K4Mg2Ti4P4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3518]
_cell_length_b [7.2177]
_cell_length_c [6.5213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3835]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2MgTi2(PS5)2]
_chemical_formula_sum '[K4 Mg2 Ti4 P4 S20]'
_cell_volume [856.6418]
_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  4  0.2225  0.5000  0.2173  1.0
  Mg  Mg1  2  0.0000  0.0000  0.5000  1.0
  Ti  Ti2  4  0.0000  0.2923  0.0000  1.0
  P  P3  4  0.1289  0.0000  0.2139  1.0
  S  S4  8  0.0817  0.2292  0.3424  1.0
  S  S5  4  0.0734  0.5000  0.8545  1.0
  S  S6  4  0.0838  0.0000  0.9050  1.0
  S  S7  4  0.2386  0.0000  0.2629  1.0
]