data_Nb2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   6.81
_cell_angle_alpha   103.81
_cell_angle_beta   103.81
_cell_angle_gamma   58.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PAu
_chemical_formula_sum   'Nb2 P1 Au1'
_cell_volume   71.64
_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  0.19  0.0  0.29  1.0
  Nb  Nb2  1  0.2  0.0  0.26  1.0
  P  P3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.2  0.0  0.27  1.0

data_Nb2PAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.58
_cell_length_c   6.81
_cell_angle_alpha   103.81
_cell_angle_beta   90.0
_cell_angle_gamma   119.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2PAu
_chemical_formula_sum   'Nb2 P1 Au1'
_cell_volume   71.64
_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  0.8  0.74  1.0
  Nb  Nb1  1  0.0  0.81  0.71  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.8  0.73  1.0

Nb Nb P Au
Nb Nb P Au 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 