data_[Nd6As6]
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 [Pm]
_cell_length_a [20.9193]
_cell_length_b [4.2374]
_cell_length_c [20.9193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NdAs]
_chemical_formula_sum '[Nd6 As6]'
_cell_volume [1605.9200]
_cell_formula_units_Z [6]
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  0.2467  0.5000  0.2039  1
  Nd  Nd1  1  0.3128  0.5000  0.3922  1
  Nd  Nd2  1  0.4848  0.0000  0.4070  1
  Nd  Nd3  1  0.5148  0.5000  0.5905  1
  Nd  Nd4  1  0.6873  0.0000  0.6043  1
  Nd  Nd5  1  0.7258  0.5000  0.7747  1
  As  As6  1  0.2146  0.0000  0.2740  1
  As  As7  1  0.3954  0.5000  0.3091  1
  As  As8  1  0.4073  0.0000  0.4922  1
  As  As9  1  0.5967  0.5000  0.5075  1
  As  As10  1  0.6085  0.0000  0.6910  1
  As  As11  1  0.8053  0.0000  0.7535  1
]