data_NbPS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   150.05
_cell_angle_beta   138.62
_cell_angle_gamma   51.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPS
_chemical_formula_sum   'Nb2 P2 S2'
_cell_volume   98.15
_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  Nb0  1  0.73  0.0  0.49  1.0
  Nb  Nb1  1  0.0  0.36  0.52  1.0
  P  P2  1  0.0  0.48  0.0  1.0
  P  P3  1  0.0  0.24  0.0  1.0
  S  S4  1  0.0  0.0  0.57  1.0
  S  S5  1  0.0  0.0  0.46  1.0

data_NbPS
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.72
_cell_length_c   6.69
_cell_angle_alpha   110.69
_cell_angle_beta   104.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbPS
_chemical_formula_sum   'Nb2 P2 S2'
_cell_volume   98.15
_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  Nb0  1  0.24  0.51  0.24  1.0
  Nb  Nb1  1  0.48  0.84  0.84  1.0
  P  P2  1  0.0  0.48  0.48  1.0
  P  P3  1  0.0  0.24  0.24  1.0
  S  S4  1  0.43  0.43  0.43  1.0
  S  S5  1  0.54  0.54  0.54  1.0

Nb Nb P P S S
Nb Nb P P S S 0 4 + o o 0 3 + o + 1 2 o o + 1 5 o o o 2 5 o + o 2 5 o o - 2 4 o + o 2 4 o o - 2 3 o o o 3 4 o o - 4 5 o o o 