data_[Nd12Co42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Co  1.8800  1.3500  0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9790]
_cell_length_b [4.9790]
_cell_length_c [36.4462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Co7]
_chemical_formula_sum '[Nd12 Co42]'
_cell_volume [782.4737]
_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  6  0.0000  0.0000  0.0515  1.0
  Nd  Nd1  6  0.0000  0.0000  0.1483  1.0
  Co  Co2  18  0.0036  0.5018  0.1078  1.0
  Co  Co3  9  0.0000  0.5000  0.0000  1.0
  Co  Co4  6  0.0000  0.0000  0.2786  1.0
  Co  Co5  6  0.0000  0.0000  0.3877  1.0
  Co  Co6  3  -0.0000  -0.0000  0.5000  1.0
]