data_[K2Er2In2Se6]
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
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.6236]
_cell_length_b [4.0677]
_cell_length_c [11.2613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KErInSe3]
_chemical_formula_sum '[K2 Er2 In2 Se6]'
_cell_volume [377.0771]
_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  0.2277  0.2500  0.2617  1.0
  Er  Er1  2  0.3561  0.7500  0.8547  1.0
  In  In2  2  0.1348  0.2500  0.5794  1.0
  Se  Se3  2  0.1073  0.2500  0.8073  1.0
  Se  Se4  2  0.3463  0.7500  0.5893  1.0
  Se  Se5  2  0.4080  0.7500  0.1126  1.0
]