data_[K8Er4Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.7030]
_cell_length_b [16.6714]
_cell_length_c [15.1175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K2ErBr5]
_chemical_formula_sum '[K8 Er4 Br20]'
_cell_volume [1437.3148]
_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  8  0.0000  0.1444  0.5627  1.0
  Er  Er1  4  0.0000  0.1606  0.2500  1.0
  Br  Br2  8  0.0000  0.0442  0.1238  1.0
  Br  Br3  8  0.0000  0.2763  0.1138  1.0
  Br  Br4  4  0.0000  0.3191  0.7500  1.0
]