data_[K2Sc1Bi1Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.2876]
_cell_length_b [4.1632]
_cell_length_c [8.0224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [K2ScBiSe4]
_chemical_formula_sum '[K2 Sc1 Bi1 Se4]'
_cell_volume [232.4966]
_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
  Se  Se4  2  0.2547  0.5000  0.2059  1.0
  Se  Se5  2  0.2837  0.0000  0.8026  1.0
]