data_Nb(PS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.74
_cell_length_b   11.74
_cell_length_c   24.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb(PS4)2
_chemical_formula_sum   'Nb2 P4 S16'
_cell_volume   2781.24
_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  0.57  0.43  0.91  1.0
  Nb  Nb1  1  0.43  0.57  0.91  1.0
  P  P2  1  0.5  0.88  0.92  1.0
  P  P3  1  0.12  0.5  0.91  1.0
  P  P4  1  0.88  0.5  0.92  1.0
  P  P5  1  0.5  0.12  0.91  1.0
  S  S6  1  0.41  0.74  0.98  1.0
  S  S7  1  0.26  0.59  0.85  1.0
  S  S8  1  0.59  0.82  0.87  1.0
  S  S9  1  0.48  0.48  1.0  1.0
  S  S10  1  0.65  0.65  0.97  1.0
  S  S11  1  0.52  0.52  0.83  1.0
  S  S12  1  0.36  0.36  0.86  1.0
  S  S13  1  0.18  0.41  0.96  1.0
  S  S14  1  0.74  0.41  0.98  1.0
  S  S15  1  0.59  0.26  0.85  1.0
  S  S16  1  0.41  0.18  0.96  1.0
  S  S17  1  0.82  0.59  0.87  1.0
  S  S18  1  0.37  0.92  0.88  1.0
  S  S19  1  0.63  0.08  0.95  1.0
  S  S20  1  0.08  0.63  0.95  1.0
  S  S21  1  0.92  0.37  0.88  1.0

Nb Nb P P P P S S S S S S S S S S S S S S S S 0 12 o o o 0 16 o o o 0 11 o o o 0 1 o o o 0 10 o o o 0 9 o o o 0 15 o o o 0 14 o o o 0 17 o o o 1 13 o o o 1 7 o o o 1 6 o o o 1 12 o o o 1 11 o o o 1 9 o o o 1 8 o o o 1 10 o o o 2 6 o o o 2 18 o o o 2 8 o o o 2 19 o + o 3 21 - o o 3 20 o o o 3 13 o o o 3 7 o o o 4 14 o o o 4 17 o o o 4 21 o o o 4 20 + o o 5 18 o - o 5 16 o o o 5 19 o o o 5 15 o o o 9 10 o o o 11 12 o o o 
data_Nb(PS4)2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   11.17
_cell_length_b   20.64
_cell_length_c   24.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Nb(PS4)2
_chemical_formula_sum   'Nb4 P8 S32'
_cell_volume   5562.48
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.0  0.43  0.0  1.0
  P  P1  8  0.19  0.31  0.01  1.0
  S  S2  8  0.07  0.34  0.07  1.0
  S  S3  8  0.14  0.22  0.96  1.0
  S  S4  8  0.2  0.39  0.96  1.0
  S  S5  4  0.02  0.5  0.91  1.0
  S  S6  4  0.15  0.5  0.05  1.0
