data_[Nd12Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3331]
_cell_length_b [8.8645]
_cell_length_c [8.9701]
_cell_angle_alpha [83.8641]
_cell_angle_beta [69.9926]
_cell_angle_gamma [73.3160]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd3Ni]
_chemical_formula_sum '[Nd12 Ni4]'
_cell_volume [453.2465]
_cell_formula_units_Z [4]
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  0.0049  0.3869  0.9950  1.0
  Nd  Nd1  1  0.1275  0.3689  0.3564  1.0
  Nd  Nd2  1  0.1383  0.9928  0.2004  1.0
  Nd  Nd3  1  0.3518  0.9855  0.7970  1.0
  Nd  Nd4  1  0.4350  0.5950  0.0033  1.0
  Nd  Nd5  1  0.4963  0.3644  0.6432  1.0
  Nd  Nd6  1  0.5092  0.6508  0.3691  1.0
  Nd  Nd7  1  0.5679  0.0300  0.3918  1.0
  Nd  Nd8  1  0.6301  0.1740  0.9977  1.0
  Nd  Nd9  1  0.8797  0.6418  0.6390  1.0
  Nd  Nd10  1  0.8820  0.7886  0.0017  1.0
  Nd  Nd11  1  0.9671  0.0136  0.6042  1.0
  Ni  Ni12  1  0.0173  0.7023  0.2960  1.0
  Ni  Ni13  1  0.3035  0.6963  0.7105  1.0
  Ni  Ni14  1  0.6913  0.3107  0.2954  1.0
  Ni  Ni15  1  0.9981  0.2985  0.6992  1.0
]