data_[Ca3Nd3Zn51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.0612]
_cell_length_b [9.0612]
_cell_length_c [13.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaNdZn17]
_chemical_formula_sum '[Ca3 Nd3 Zn51]'
_cell_volume [942.2204]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.6632  1
  Nd  Nd1  3  0.0000  0.0000  0.3358  1
  Zn  Zn2  18  0.0388  0.3710  0.6666  1
  Zn  Zn3  9  0.0084  0.5042  0.1533  1
  Zn  Zn4  9  0.1673  0.8327  0.8340  1
  Zn  Zn5  9  0.1709  0.3419  0.1805  1
  Zn  Zn6  3  0.0000  0.0000  0.0986  1
  Zn  Zn7  3  0.0000  0.0000  0.8998  1
]