data_Nb3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   14.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3As
_chemical_formula_sum   'Nb18 As6'
_cell_volume   411.5
_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
  Nb  Nb6  1  0.88  0.07  0.59  1.0
  Nb  Nb7  1  0.26  0.46  0.59  1.0
  Nb  Nb8  1  0.49  0.46  0.59  1.0
  Nb  Nb9  1  0.0  0.92  0.78  1.0
  Nb  Nb10  1  0.62  0.52  0.78  1.0
  Nb  Nb11  1  0.38  0.52  0.78  1.0
  Nb  Nb12  1  0.88  0.33  0.98  1.0
  Nb  Nb13  1  0.43  0.83  0.98  1.0
  Nb  Nb14  1  0.32  0.83  0.98  1.0
  Nb  Nb15  1  0.88  0.33  0.2  1.0
  Nb  Nb16  1  0.43  0.83  0.2  1.0
  Nb  Nb17  1  0.32  0.83  0.2  1.0
  Nb  Nb18  1  0.0  0.66  0.38  1.0
  Nb  Nb19  1  0.44  0.15  0.38  1.0
  Nb  Nb20  1  0.56  0.15  0.38  1.0
  Nb  Nb21  1  0.0  0.66  0.17  1.0
  Nb  Nb22  1  0.44  0.15  0.17  1.0
  Nb  Nb23  1  0.56  0.15  0.17  1.0
  As  As0  1  0.0  0.0  0.59  1.0
  As  As1  1  0.0  0.0  0.78  1.0
  As  As2  1  0.88  0.66  0.21  1.0
  As  As3  1  0.88  0.66  0.34  1.0
  As  As4  1  0.0  0.32  0.03  1.0
  As  As5  1  0.0  0.32  0.16  1.0

data_Nb3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   14.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3As
_chemical_formula_sum   'Nb18 As6'
_cell_volume   411.5
_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
  Nb  Nb0  1  0.0  0.66  0.17  1.0
  Nb  Nb1  1  0.0  0.66  0.38  1.0
  Nb  Nb2  1  0.0  0.92  0.78  1.0
  Nb  Nb3  1  0.26  0.46  0.59  1.0
  Nb  Nb4  1  0.32  0.83  0.2  1.0
  Nb  Nb5  1  0.32  0.83  0.98  1.0
  Nb  Nb6  1  0.38  0.52  0.78  1.0
  Nb  Nb7  1  0.43  0.83  0.2  1.0
  Nb  Nb8  1  0.43  0.83  0.98  1.0
  Nb  Nb9  1  0.44  0.15  0.17  1.0
  Nb  Nb10  1  0.44  0.15  0.38  1.0
  Nb  Nb11  1  0.49  0.46  0.59  1.0
  Nb  Nb12  1  0.56  0.15  0.17  1.0
  Nb  Nb13  1  0.56  0.15  0.38  1.0
  Nb  Nb14  1  0.62  0.52  0.78  1.0
  Nb  Nb15  1  0.88  0.07  0.59  1.0
  Nb  Nb16  1  0.88  0.33  0.2  1.0
  Nb  Nb17  1  0.88  0.33  0.98  1.0
  As  As18  1  0.0  0.0  0.59  1.0
  As  As19  1  0.0  0.0  0.78  1.0
  As  As20  1  0.0  0.32  0.03  1.0
  As  As21  1  0.0  0.32  0.16  1.0
  As  As22  1  0.88  0.66  0.21  1.0
  As  As23  1  0.88  0.66  0.34  1.0

Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb As As As As As As