data_[Nd2Zr6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.1279]
_cell_length_b [5.1279]
_cell_length_c [21.3273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [NdZr3]
_chemical_formula_sum '[Nd2 Zr6]'
_cell_volume [485.6720]
_cell_formula_units_Z [2]
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  2  0.3333  0.6667  0.5000  1
  Zr  Zr1  4  0.3333  0.6667  0.6483  1
  Zr  Zr2  2  0.0000  0.0000  0.4134  1
]