data_[K2Pr1Sc1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pr  1.1300  1.8500  1.0600
  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 [7.0027]
_cell_length_b [4.0468]
_cell_length_c [7.7208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2PrScS4]
_chemical_formula_sum '[K2 Pr1 Sc1 S4]'
_cell_volume [208.5934]
_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
  K  K1  1  0.5000  0.0000  0.5000  1
  Pr  Pr2  1  0.5000  0.5000  0.0000  1
  Sc  Sc3  1  0.0000  0.0000  0.0000  1
  S  S4  2  0.2133  0.5000  0.1957  1
  S  S5  2  0.2440  0.0000  0.7959  1
]