data_[K2Ba2As2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0422]
_cell_length_b [6.8743]
_cell_length_c [9.2990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KBaAsS4]
_chemical_formula_sum '[K2 Ba2 As2 S8]'
_cell_volume [435.2375]
_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  0.2539  0.7500  0.0505  1.0
  Ba  Ba1  2  0.2302  0.7500  0.5447  1.0
  As  As2  2  0.2039  0.2500  0.2946  1.0
  S  S3  4  0.0094  0.5032  0.2497  1.0
  S  S4  2  0.3458  0.2500  0.5352  1.0
  S  S5  2  0.4139  0.2500  0.1590  1.0
]