data_[Nd4Be8Cu40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [4.7146]
_cell_length_b [11.5480]
_cell_length_c [12.1772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Nd(BeCu5)2]
_chemical_formula_sum '[Nd4 Be8 Cu40]'
_cell_volume [662.9715]
_cell_formula_units_Z [4]
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  0.0000  0.0000  0.0000  1.0
  Be  Be1  8  0.2500  0.0000  0.2500  1.0
  Cu  Cu2  16  0.0000  0.1100  0.3781  1.0
  Cu  Cu3  16  0.0000  0.1729  0.1797  1.0
  Cu  Cu4  8  0.2500  0.2500  0.0000  1.0
]