data_[K4In2Se6]
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 [P-1]
_cell_length_a [6.4912]
_cell_length_b [8.2442]
_cell_length_c [8.7796]
_cell_angle_alpha [79.1684]
_cell_angle_beta [69.7772]
_cell_angle_gamma [67.4490]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2InSe3]
_chemical_formula_sum '[K4 In2 Se6]'
_cell_volume [406.3316]
_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  0.1492  0.4625  0.7018  1.0
  K  K1  2  0.3954  0.7789  0.8867  1.0
  In  In2  2  0.1739  0.9634  0.2931  1.0
  Se  Se3  2  0.1373  0.1936  0.0636  1.0
  Se  Se4  2  0.2879  0.0903  0.5175  1.0
  Se  Se5  2  0.3000  0.6333  0.3108  1.0
]