data_[Nd8As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [21.4251]
_cell_length_b [7.2322]
_cell_length_c [7.9098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [NdAs]
_chemical_formula_sum '[Nd8 As8]'
_cell_volume [1225.6382]
_cell_formula_units_Z [8]
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  0.3396  1
  Nd  Nd1  4  0.1499  0.2500  0.7904  1
  As  As2  8  0.1034  0.0668  0.0943  1
]