data_NdY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   131.82
_cell_angle_beta   131.82
_cell_angle_gamma   70.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdY3
_chemical_formula_sum   'Nd1 Y3'
_cell_volume   132.91
_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
  Nd  Nd0  1  0.0  0.0  0.1  1.0
  Y  Y1  1  0.55  0.0  0.55  1.0
  Y  Y2  1  0.0  0.55  0.55  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0

data_NdY3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   125.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NdY3
_chemical_formula_sum   'Nd2 Y6'
_cell_volume   265.82
_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
  Nd  Nd0  2  0.0  0.0  0.1  1.0
  Y  Y1  4  0.22  0.22  0.0  1.0
  Y  Y2  2  0.0  0.0  0.0  1.0

Nd Y Y Y
Nd Y Y Y 0 3 o o o 0 1 o o o 0 1 - o - 0 2 o - - 0 2 o o o 1 3 o o o 1 3 + o + 2 3 o + + 2 3 o o o 