data_[Nd6Mn6Ni45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mn  1.5500  1.4000  0.6483
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3216]
_cell_length_b [8.3216]
_cell_length_c [12.1350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Mn2Ni15]
_chemical_formula_sum '[Nd6 Mn6 Ni45]'
_cell_volume [727.7578]
_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  6  0.0000  0.0000  0.3433  1.0
  Mn  Mn1  6  0.0000  0.0000  0.0815  1.0
  Ni  Ni2  18  0.0000  0.2929  0.0000  1.0
  Ni  Ni3  18  0.0058  0.5029  0.8439  1.0
  Ni  Ni4  9  0.0000  0.5000  0.5000  1.0
]