data_[K6Er2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Er  1.2400  1.7500  1.0300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3745]
_cell_length_b [9.0105]
_cell_length_c [14.7303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3ErI6]
_chemical_formula_sum '[K6 Er2 I12]'
_cell_volume [920.1124]
_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  4  0.2907  0.5910  0.2531  1.0
  K  K1  2  0.5000  0.0000  0.5000  1.0
  Er  Er2  2  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.0923  0.5476  0.7281  1.0
  I  I4  4  0.2337  0.2159  0.5730  1.0
  I  I5  4  0.3542  0.6743  0.5624  1.0
]