data_TbNd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   132.27
_cell_angle_beta   132.27
_cell_angle_gamma   69.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbNd3
_chemical_formula_sum   'Tb1 Nd3'
_cell_volume   136.33
_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
  Tb  Tb3  1  0.0  0.0  0.19  1.0
  Nd  Nd0  1  0.0  0.0  0.0  1.0
  Nd  Nd1  1  0.56  0.0  0.6  1.0
  Nd  Nd2  1  0.0  0.56  0.6  1.0

data_TbNd3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   124.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TbNd3
_chemical_formula_sum   'Tb2 Nd6'
_cell_volume   272.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Tb  Tb0  2  0.31  0.5  0.81  1.0
  Nd  Nd1  4  0.18  0.22  0.97  1.0
  Nd  Nd2  2  0.0  0.0  0.0  1.0

Tb Nd Nd Nd
Tb Nd Nd Nd 0 1 o o o 0 2 o o o 0 3 o o o 1 2 - o - 1 3 o - - 