data_[K2Sc2Cu2Se6]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.0117]
_cell_length_b [3.8772]
_cell_length_c [9.6558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KScCuSe3]
_chemical_formula_sum '[K2 Sc2 Cu2 Se6]'
_cell_volume [311.6639]
_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  0.2125  0.2500  0.2389  1.0
  Sc  Sc1  2  0.3263  0.7500  0.8562  1.0
  Cu  Cu2  2  0.0818  0.2500  0.5981  1.0
  Se  Se3  2  0.1179  0.2500  0.8599  1.0
  Se  Se4  2  0.2128  0.7500  0.5401  1.0
  Se  Se5  2  0.4681  0.7500  0.1586  1.0
]