data_[Nd2Nb6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1188]
_cell_length_b [7.0472]
_cell_length_c [19.4826]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Nd(NbAs)3]
_chemical_formula_sum '[Nd2 Nb6 As6]'
_cell_volume [977.3960]
_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  2  0.1595  0.5000  0.6121  1
  Nb  Nb1  4  0.1791  0.1960  0.4374  1
  Nb  Nb2  2  0.1550  0.0000  0.5573  1
  As  As3  4  0.4108  0.2483  0.5369  1
  As  As4  2  0.4584  0.0000  0.3820  1
]