data_NbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   5.01
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs
_chemical_formula_sum   'Nb2 As2'
_cell_volume   71.11
_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
  Nb  Nb2  1  0.7  0.0  0.57  1.0
  Nb  Nb3  1  0.0  0.51  0.62  1.0
  As  As0  1  0.0  0.0  0.73  1.0
  As  As1  1  0.7  0.51  0.46  1.0

data_NbAs
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   3.39
_cell_length_b   5.01
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   NbAs
_chemical_formula_sum   'Nb2 As2'
_cell_volume   71.11
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y+1/2, -z'
  4  'x, -y+1/2, 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  2  0.35  0.75  0.48  1.0
  As  As1  2  0.35  0.25  0.37  1.0

Nb Nb As As