data_[Nd4Ag4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.2820]
_cell_length_b [4.0765]
_cell_length_c [4.1019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdAgAs2]
_chemical_formula_sum '[Nd4 Ag4 As8]'
_cell_volume [355.8646]
_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  0.1155  0.2500  0.7273  1.0
  Ag  Ag1  4  0.2499  0.7500  0.7261  1.0
  As  As2  4  0.0015  0.2500  0.2041  1.0
  As  As3  4  0.1603  0.7500  0.2265  1.0
]