data_NdInNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53
_cell_length_b   7.53
_cell_length_c   3.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdInNi
_chemical_formula_sum   'Nd3 In3 Ni3'
_cell_volume   195.56
_cell_formula_units_Z   3
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  0.56  0.71  0.0  1.0
  Nd  Nd1  1  0.4  0.0  0.0  1.0
  Nd  Nd2  1  0.8  0.81  0.0  1.0
  In  In3  1  0.84  0.92  0.99  1.0
  In  In4  1  0.85  0.0  0.99  1.0
  In  In5  1  0.07  0.6  0.99  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.77  0.17  0.99  1.0
  Ni  Ni8  1  0.0  0.35  0.99  1.0

data_NdInNi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   7.53
_cell_length_b   3.98
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   120.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   NdInNi
_chemical_formula_sum   'Nd3 In3 Ni3'
_cell_volume   195.56
_cell_formula_units_Z   3
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  1  0.4  0.0  0.0  1.0
  Nd  Nd1  1  0.56  0.0  0.71  1.0
  Nd  Nd2  1  0.8  0.0  0.81  1.0
  In  In3  1  0.07  0.0  0.6  1.0
  In  In4  1  0.84  0.0  0.92  1.0
  In  In5  1  0.85  0.0  0.0  1.0
  Ni  Ni6  1  0.0  0.0  0.0  1.0
  Ni  Ni7  1  0.0  0.0  0.35  1.0
  Ni  Ni8  1  0.77  0.0  0.17  1.0

Nd Nd Nd In In In Ni Ni Ni
Nd Nd Nd In In In Ni Ni Ni 0 2 o o o 0 1 o + o 1 5 o - - 1 7 o o - 2 3 o o - 3 4 o + o 3 6 + + + 4 6 + o + 4 7 o o o 5 8 o o o 7 8 + o o 