data_NbP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   127.05
_cell_angle_beta   127.05
_cell_angle_gamma   78.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbP2Au
_chemical_formula_sum   'Nb1 P2 Au1'
_cell_volume   63.64
_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  0.0  0.0  0.0  1.0
  P  P2  1  0.09  0.0  0.82  1.0
  P  P3  1  0.0  0.09  0.82  1.0
  Au  Au0  1  0.0  0.0  0.64  1.0

data_NbP2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   129.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbP2Au
_chemical_formula_sum   'Nb2 P4 Au2'
_cell_volume   127.27
_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+1/2, y+1/2, z'
  4  'x+1/2, -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  0.0  0.0  0.0  1.0
  P  P1  4  0.23  0.05  0.27  1.0
  Au  Au2  2  0.36  0.0  0.36  1.0

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