data_Nd3Er
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33
_cell_length_b   7.33
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Er
_chemical_formula_sum   'Nd6 Er2'
_cell_volume   272.74
_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  Nd2  1  0.0  0.13  0.4  1.0
  Nd  Nd3  1  0.82  0.28  0.4  1.0
  Nd  Nd4  1  0.18  0.28  0.4  1.0
  Nd  Nd5  1  0.66  0.22  0.47  1.0
  Nd  Nd6  1  0.84  0.06  0.47  1.0
  Nd  Nd7  1  0.49  0.06  0.47  1.0
  Er  Er0  1  0.0  0.23  0.47  1.0
  Er  Er1  1  0.66  0.12  0.4  1.0

data_Nd3Er
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.86
_cell_length_b   7.33
_cell_length_c   7.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nd3Er
_chemical_formula_sum   'Nd6 Er2'
_cell_volume   272.74
_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  0.03  0.15  0.89  1.0
  Nd  Nd1  2  0.03  0.33  0.05  1.0
  Nd  Nd2  2  0.03  0.51  0.89  1.0
  Er  Er3  2  0.03  0.67  0.06  1.0

Nd Nd Nd Nd Nd Nd Er Er