data_[K2Sc2In2Te6]
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
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.2795]
_cell_length_b [4.1614]
_cell_length_c [11.4120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KScInTe3]
_chemical_formula_sum '[K2 Sc2 In2 Te6]'
_cell_volume [418.5690]
_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  0.2213  0.2500  0.2746  1.0
  Sc  Sc1  2  0.3654  0.7500  0.8462  1.0
  In  In2  2  0.1235  0.2500  0.5719  1.0
  Te  Te3  2  0.1286  0.2500  0.8238  1.0
  Te  Te4  2  0.3523  0.7500  0.5822  1.0
  Te  Te5  2  0.4001  0.7500  0.1105  1.0
]