data_NdF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   7.28
_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   316.62
_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  0.22  0.11  0.46  1.0
  Nd  Nd1  1  0.68  0.03  0.46  1.0
  Nd  Nd2  1  0.65  0.0  0.46  1.0
  Nd  Nd3  1  0.32  0.03  0.82  1.0
  Nd  Nd4  1  0.78  0.11  0.82  1.0
  Nd  Nd5  1  0.44  0.0  0.82  1.0
  F  F6  1  0.0  0.0  0.46  1.0
  F  F7  1  0.0  0.0  0.82  1.0
  F  F8  1  0.0  0.09  0.94  1.0
  F  F9  1  0.54  0.05  0.97  1.0
  F  F10  1  0.54  0.05  0.33  1.0
  F  F11  1  0.0  0.09  0.31  1.0
  F  F12  1  0.87  0.75  0.22  1.0
  F  F13  1  0.13  0.28  0.22  1.0
  F  F14  1  0.0  0.24  0.22  1.0
  F  F15  1  0.41  0.39  0.69  1.0
  F  F16  1  0.67  0.85  0.69  1.0
  F  F17  1  0.54  0.9  0.69  1.0
  F  F18  1  0.67  0.39  0.06  1.0
  F  F19  1  0.41  0.85  0.06  1.0
  F  F20  1  0.54  0.9  0.06  1.0
  F  F21  1  0.13  0.75  0.58  1.0
  F  F22  1  0.87  0.28  0.58  1.0
  F  F23  1  1.0  0.24  0.58  1.0

data_NdF3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   7.28
_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   316.62
_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  0.22  0.11  0.46  1.0
  Nd  Nd1  1  0.32  0.03  0.82  1.0
  Nd  Nd2  1  0.44  0.0  0.82  1.0
  Nd  Nd3  1  0.65  0.0  0.46  1.0
  Nd  Nd4  1  0.68  0.03  0.46  1.0
  Nd  Nd5  1  0.78  0.11  0.82  1.0
  F  F6  1  0.0  0.0  0.46  1.0
  F  F7  1  0.0  0.0  0.82  1.0
  F  F8  1  0.0  0.09  0.31  1.0
  F  F9  1  0.0  0.09  0.94  1.0
  F  F10  1  0.0  0.24  0.22  1.0
  F  F11  1  0.13  0.28  0.22  1.0
  F  F12  1  0.13  0.75  0.58  1.0
  F  F13  1  0.41  0.39  0.69  1.0
  F  F14  1  0.41  0.85  0.06  1.0
  F  F15  1  0.54  0.9  0.06  1.0
  F  F16  1  0.54  0.05  0.33  1.0
  F  F17  1  0.54  0.05  0.97  1.0
  F  F18  1  0.54  0.9  0.69  1.0
  F  F19  1  0.67  0.85  0.69  1.0
  F  F20  1  0.67  0.39  0.06  1.0
  F  F21  1  0.87  0.75  0.22  1.0
  F  F22  1  0.87  0.28  0.58  1.0
  F  F23  1  1.0  0.24  0.58  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