data_[Nd6Zr4]
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 [C2/m]
_cell_length_a [10.2520]
_cell_length_b [4.5746]
_cell_length_c [19.7929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3Zr2]
_chemical_formula_sum '[Nd6 Zr4]'
_cell_volume [928.2607]
_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  4  0.1357  0.0000  0.6211  1
  Nd  Nd1  2  0.0000  0.5000  0.5000  1
  Zr  Zr2  4  0.1947  0.0000  0.4598  1
]