data_Nb5As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5As
_chemical_formula_sum   'Nb5 As1'
_cell_volume   119.67
_cell_formula_units_Z   1
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  Nb1  1  0.56  0.48  0.0  1.0
  Nb  Nb2  1  0.0  0.96  0.0  1.0
  Nb  Nb3  1  0.72  0.22  0.64  1.0
  Nb  Nb4  1  0.28  0.22  0.64  1.0
  Nb  Nb5  1  0.56  0.0  0.64  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Nb5As
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5As
_chemical_formula_sum   'Nb5 As1'
_cell_volume   119.67
_cell_formula_units_Z   1
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  0.96  0.0  1.0
  Nb  Nb1  1  0.28  0.22  0.64  1.0
  Nb  Nb2  1  0.56  0.0  0.64  1.0
  Nb  Nb3  1  0.56  0.48  0.0  1.0
  Nb  Nb4  1  0.72  0.22  0.64  1.0
  As  As5  1  0.0  0.0  0.0  1.0

Nb Nb Nb Nb Nb As