data_[K2Sm2Cu2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sm  1.1700  1.8500  1.2290
  Cu  1.9000  1.3500  0.8200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.4106]
_cell_length_b [12.3568]
_cell_length_c [7.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.5715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KSmCuI6]
_chemical_formula_sum '[K2 Sm2 Cu2 I12]'
_cell_volume [817.6609]
_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  0.0000  0.0279  0.5000  1.0
  Sm  Sm1  2  0.0000  0.6873  0.0000  1.0
  Cu  Cu2  2  0.0000  0.3312  0.0000  1.0
  I  I3  4  0.1046  0.4829  0.2263  1.0
  I  I4  4  0.1848  0.8158  0.2833  1.0
  I  I5  4  0.1852  0.1820  0.1714  1.0
]