data_[K2Mg2P2S8]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1652]
_cell_length_b [6.6930]
_cell_length_c [8.5615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3411]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMgPS4]
_chemical_formula_sum '[K2 Mg2 P2 S8]'
_cell_volume [337.2235]
_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  0.2504  0.2500  0.0624  1.0
  Mg  Mg1  2  0.2294  0.2500  0.5507  1.0
  P  P2  2  0.2212  0.7500  0.3360  1.0
  S  S3  4  0.0008  0.5091  0.2978  1.0
  S  S4  2  0.4140  0.7500  0.1789  1.0
  S  S5  2  0.4353  0.7500  0.5681  1.0
]