data_[K2Al2P4S14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.6152]
_cell_length_b [9.7833]
_cell_length_c [6.5986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KAlP2S7]
_chemical_formula_sum '[K2 Al2 P4 S14]'
_cell_volume [552.1473]
_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  0.0910  0.5000  1.0
  Al  Al1  2  0.0000  0.4918  0.0000  1.0
  P  P2  4  0.2035  0.8372  0.0741  1.0
  S  S3  4  0.1491  0.6629  0.2176  1.0
  S  S4  4  0.1641  0.4637  0.7288  1.0
  S  S5  4  0.1787  0.3220  0.1736  1.0
  S  S6  2  0.0000  0.9640  0.0000  1.0
]