data_[K1Er2Cu1Cl8]
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
  Cu  1.9000  1.3500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0638]
_cell_length_b [7.9313]
_cell_length_c [8.0174]
_cell_angle_alpha [81.0150]
_cell_angle_beta [88.0494]
_cell_angle_gamma [64.6521]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KEr2CuCl8]
_chemical_formula_sum '[K1 Er2 Cu1 Cl8]'
_cell_volume [400.6778]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1.0
  Er  Er1  2  0.0337  0.4754  0.7575  1.0
  Cu  Cu2  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl3  2  0.1517  0.7673  0.1975  1.0
  Cl  Cl4  2  0.2236  0.2898  0.5009  1.0
  Cl  Cl5  2  0.2307  0.2895  0.0529  1.0
  Cl  Cl6  2  0.2708  0.6380  0.7284  1.0
]