data_[K2Sc2Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0703]
_cell_length_b [3.9418]
_cell_length_c [8.0992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0036]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KScSe2]
_chemical_formula_sum '[K2 Sc2 Se4]'
_cell_volume [216.9740]
_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  0.2709  0.5000  0.4878  1.0
  Sc  Sc1  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  1  0.5000  0.5000  0.0000  1.0
  Se  Se3  2  0.1131  0.5000  0.8163  1.0
  Se  Se4  2  0.3988  0.0000  0.2007  1.0
]