data_Nd3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.31
_cell_length_b   7.31
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3Ni
_chemical_formula_sum   'Nd6 Ni2'
_cell_volume   215.55
_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  Nd0  1  0.0  0.32  0.5  1.0
  Nd  Nd1  1  0.35  0.17  0.5  1.0
  Nd  Nd2  1  0.65  0.17  0.5  1.0
  Nd  Nd3  1  0.01  0.16  0.17  1.0
  Nd  Nd4  1  0.3  0.16  0.17  1.0
  Nd  Nd5  1  0.65  0.01  0.17  1.0
  Ni  Ni6  1  0.65  0.11  0.5  1.0
  Ni  Ni7  1  0.0  0.22  0.17  1.0

data_Nd3Ni
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.66
_cell_length_b   7.31
_cell_length_c   7.31
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Nd3Ni
_chemical_formula_sum   'Nd6 Ni2'
_cell_volume   215.55
_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  0.17  0.03  0.0  1.0
  Nd  Nd1  2  0.17  0.32  0.0  1.0
  Nd  Nd2  2  0.17  0.67  0.15  1.0
  Ni  Ni3  2  0.17  0.33  0.95  1.0

Nd Nd Nd Nd Nd Nd Ni Ni