data_KEr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78
_cell_length_b   7.78
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KEr3
_chemical_formula_sum   'K2 Er6'
_cell_volume   296.23
_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  K6  1  0.0  0.49  0.41  1.0
  K  K7  1  0.89  0.25  0.23  1.0
  Er  Er0  1  0.0  1.0  0.23  1.0
  Er  Er1  1  0.16  0.74  0.23  1.0
  Er  Er2  1  0.84  0.74  0.23  1.0
  Er  Er3  1  0.89  0.74  0.41  1.0
  Er  Er4  1  0.73  1.0  0.41  1.0
  Er  Er5  1  0.05  1.0  0.41  1.0

data_KEr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.65
_cell_length_b   7.78
_cell_length_c   7.78
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   KEr3
_chemical_formula_sum   'K2 Er6'
_cell_volume   296.23
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.09  0.55  0.12  1.0
  Er  Er1  2  0.09  0.28  0.63  1.0
  Er  Er2  2  0.09  0.45  0.37  1.0
  Er  Er3  2  0.09  0.61  0.63  1.0

K K Er Er Er Er Er Er