data_NdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdF3
_chemical_formula_sum   'Nd6 F18'
_cell_volume   310.28
_cell_formula_units_Z   6
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  0.76  0.0  0.31  1.0
  Nd  Nd1  1  0.38  0.12  0.77  1.0
  Nd  Nd2  1  0.82  0.04  0.77  1.0
  Nd  Nd3  1  0.62  0.12  0.31  1.0
  Nd  Nd4  1  0.18  0.04  0.31  1.0
  Nd  Nd5  1  0.35  0.0  0.77  1.0
  F  F6  1  0.0  0.0  0.0  1.0
  F  F7  1  0.0  0.0  0.54  1.0
  F  F8  1  0.56  0.05  0.31  1.0
  F  F9  1  0.0  0.11  0.77  1.0
  F  F10  1  0.0  0.11  0.31  1.0
  F  F11  1  0.56  0.05  0.77  1.0
  F  F12  1  0.67  0.04  0.95  1.0
  F  F13  1  0.45  0.0  0.49  1.0
  F  F14  1  0.33  0.04  0.49  1.0
  F  F15  1  0.22  0.12  0.95  1.0
  F  F16  1  0.66  0.0  0.95  1.0
  F  F17  1  0.67  0.04  0.59  1.0
  F  F18  1  0.66  0.0  0.59  1.0
  F  F19  1  0.78  0.12  0.49  1.0
  F  F20  1  0.22  0.12  0.59  1.0
  F  F21  1  0.33  0.04  0.14  1.0
  F  F22  1  0.78  0.12  0.14  1.0
  F  F23  1  0.45  0.0  0.14  1.0

data_NdF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.09
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdF3
_chemical_formula_sum   'Nd6 F18'
_cell_volume   310.28
_cell_formula_units_Z   6
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  0.31  0.18  0.04  1.0
  Nd  Nd1  1  0.31  0.62  0.12  1.0
  Nd  Nd2  1  0.31  0.76  0.0  1.0
  Nd  Nd3  1  0.77  0.35  0.0  1.0
  Nd  Nd4  1  0.77  0.38  0.12  1.0
  Nd  Nd5  1  0.77  0.82  0.04  1.0
  F  F6  1  0.0  0.0  0.0  1.0
  F  F7  1  0.14  0.33  0.04  1.0
  F  F8  1  0.14  0.45  0.0  1.0
  F  F9  1  0.14  0.78  0.12  1.0
  F  F10  1  0.31  0.0  0.11  1.0
  F  F11  1  0.31  0.56  0.05  1.0
  F  F12  1  0.49  0.33  0.04  1.0
  F  F13  1  0.49  0.45  0.0  1.0
  F  F14  1  0.49  0.78  0.12  1.0
  F  F15  1  0.54  0.0  0.0  1.0
  F  F16  1  0.59  0.22  0.12  1.0
  F  F17  1  0.59  0.66  0.0  1.0
  F  F18  1  0.59  0.67  0.04  1.0
  F  F19  1  0.77  0.0  0.11  1.0
  F  F20  1  0.77  0.56  0.05  1.0
  F  F21  1  0.95  0.22  0.12  1.0
  F  F22  1  0.95  0.66  0.0  1.0
  F  F23  1  0.95  0.67  0.04  1.0

Nd Nd Nd Nd Nd Nd F F F F F F F F F F F F F F F F F F