data_NdEr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdEr3
_chemical_formula_sum   'Nd2 Er6'
_cell_volume   258.27
_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
  Nd  Nd0  1  0.0  0.18  0.43  1.0
  Nd  Nd1  1  0.62  0.09  0.28  1.0
  Er  Er2  1  0.0  0.06  0.28  1.0
  Er  Er3  1  0.17  0.23  0.28  1.0
  Er  Er4  1  0.83  0.23  0.28  1.0
  Er  Er5  1  0.62  0.2  0.43  1.0
  Er  Er6  1  0.45  0.03  0.43  1.0
  Er  Er7  1  0.78  0.03  0.43  1.0

data_NdEr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.7
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NdEr3
_chemical_formula_sum   'Nd2 Er6'
_cell_volume   258.27
_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
  Nd  Nd0  2  0.07  0.69  0.04  1.0
  Er  Er1  2  0.07  0.14  0.9  1.0
  Er  Er2  2  0.07  0.31  0.07  1.0
  Er  Er3  2  0.07  0.48  0.9  1.0

Nd Nd Er Er Er Er Er Er
Nd Nd Er Er Er Er Er Er 0 7 - o o 0 2 o o o 0 3 o o o 0 4 - o o 1 6 o o o 1 5 o o o 1 4 o o o 1 7 o o o 2 3 o o o 2 7 - o o 4 5 o o o 4 7 o o o 5 6 o o o 