data_[Nd1Y1Cu6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.3385]
_cell_length_b [5.9155]
_cell_length_c [5.2472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NdYCu6]
_chemical_formula_sum '[Nd1 Y1 Cu6]'
_cell_volume [134.6663]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.8648  1
  Y  Y1  1  0.5000  0.5000  0.1304  1
  Cu  Cu2  2  0.0000  0.2244  0.3639  1
  Cu  Cu3  2  0.5000  0.2902  0.6285  1
  Cu  Cu4  1  0.0000  0.5000  0.7324  1
  Cu  Cu5  1  0.5000  0.0000  0.2876  1
]