data_[K12In4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1017]
_cell_length_b [13.9898]
_cell_length_c [8.0171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0776]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3InSe3]
_chemical_formula_sum '[K12 In4 Se12]'
_cell_volume [1005.0809]
_cell_formula_units_Z [4]
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  4  0.0000  0.1767  0.5000  1.0
  K  K1  4  0.0000  0.2393  0.0000  1.0
  K  K2  4  0.1059  0.5000  0.3564  1.0
  In  In3  4  0.1819  0.0000  0.1465  1.0
  Se  Se4  8  0.1919  0.3472  0.7219  1.0
  Se  Se5  4  0.1043  0.0000  0.8084  1.0
]