data_TiSb5P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   5.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb5P3
_chemical_formula_sum   'Ti2 Sb10 P6'
_cell_volume   414.51
_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
  Ti  Ti16  1  0.0  0.0  0.97  1.0
  Ti  Ti17  1  0.0  0.0  0.0  1.0
  Sb  Sb6  1  0.96  0.12  0.46  1.0
  Sb  Sb7  1  0.06  0.0  0.46  1.0
  Sb  Sb8  1  0.47  0.65  0.46  1.0
  Sb  Sb9  1  0.53  0.65  0.49  1.0
  Sb  Sb10  1  0.91  0.0  0.49  1.0
  Sb  Sb11  1  0.04  0.12  0.49  1.0
  Sb  Sb12  1  0.0  0.18  0.97  1.0
  Sb  Sb13  1  0.49  0.59  0.0  1.0
  Sb  Sb14  1  0.49  0.59  0.97  1.0
  Sb  Sb15  1  0.0  0.18  0.0  1.0
  P  P0  1  0.07  0.86  0.46  1.0
  P  P1  1  0.83  0.0  0.46  1.0
  P  P2  1  0.59  0.91  0.46  1.0
  P  P3  1  0.41  0.91  0.49  1.0
  P  P4  1  0.15  0.0  0.49  1.0
  P  P5  1  0.93  0.86  0.49  1.0

data_TiSb5P3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.94
_cell_length_b   8.97
_cell_length_c   8.97
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb5P3
_chemical_formula_sum   'Ti2 Sb10 P6'
_cell_volume   414.51
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.97  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.49  0.59  1.0
  Sb  Sb3  1  0.0  -0.0  0.18  1.0
  Sb  Sb4  1  0.46  0.06  0.0  1.0
  Sb  Sb5  1  0.46  0.47  0.65  1.0
  Sb  Sb6  1  0.46  0.96  0.12  1.0
  Sb  Sb7  1  0.49  0.04  0.12  1.0
  Sb  Sb8  1  0.49  0.53  0.65  1.0
  Sb  Sb9  1  0.49  0.91  0.0  1.0
  Sb  Sb10  1  0.97  -0.0  0.18  1.0
  Sb  Sb11  1  0.97  0.49  0.59  1.0
  P  P12  1  0.46  0.07  0.86  1.0
  P  P13  1  0.46  0.59  0.91  1.0
  P  P14  1  0.46  0.83  0.0  1.0
  P  P15  1  0.49  0.15  0.0  1.0
  P  P16  1  0.49  0.41  0.91  1.0
  P  P17  1  0.49  0.93  0.86  1.0

Ti Ti Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P
Ti Ti Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb P P P P P P 0 1 o o + 2 7 + o o 3 16 o o o 3 12 o - o 3 17 - - o 4 5 o o o 6 13 o o o 6 17 o - o 8 11 o o + 9 10 o o - 12 17 - o o 12 16 o + o 13 14 o - o 14 15 o o o 