data_[K2Tb1Sc1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tb  1.1000  1.7500  0.9815
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8562]
_cell_length_b [3.9625]
_cell_length_c [7.6837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2TbScS4]
_chemical_formula_sum '[K2 Tb1 Sc1 S4]'
_cell_volume [199.2983]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  K  K1  1  0.5000  0.0000  0.5000  1.0
  Tb  Tb2  1  0.5000  0.5000  0.0000  1.0
  Sc  Sc3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2201  0.5000  0.1946  1.0
  S  S5  2  0.2544  0.0000  0.8001  1.0
]