data_[K2Sc1Bi1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9952]
_cell_length_b [3.9925]
_cell_length_c [7.6815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1905]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2ScBiS4]
_chemical_formula_sum '[K2 Sc1 Bi1 S4]'
_cell_volume [204.9446]
_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
  Sc  Sc2  1  0.5000  0.5000  0.0000  1.0
  Bi  Bi3  1  0.0000  0.0000  0.0000  1.0
  S  S4  2  0.2550  0.5000  0.2041  1.0
  S  S5  2  0.2854  0.0000  0.8051  1.0
]