data_SrHfP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12
_cell_length_b   10.11
_cell_length_c   8.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfP3
_chemical_formula_sum   'Sr4 Hf4 P12'
_cell_volume   497.47
_cell_formula_units_Z   4
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
  Sr  Sr16  1  0.96  0.58  0.01  1.0
  Sr  Sr17  1  0.1  0.53  0.03  1.0
  Sr  Sr18  1  0.16  0.53  0.03  1.0
  Sr  Sr19  1  0.02  0.58  0.01  1.0
  Hf  Hf0  1  0.06  0.0  0.02  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.06  0.06  0.02  1.0
  Hf  Hf3  1  0.0  0.06  0.0  1.0
  P  P4  1  0.49  0.98  0.01  1.0
  P  P5  1  0.57  0.13  0.99  1.0
  P  P6  1  0.62  0.93  0.03  1.0
  P  P7  1  0.55  0.19  0.05  1.0
  P  P8  1  0.62  0.13  0.03  1.0
  P  P9  1  0.55  0.98  0.05  1.0
  P  P10  1  0.49  0.19  0.01  1.0
  P  P11  1  0.57  0.93  0.99  1.0
  P  P12  1  0.02  0.58  0.2  1.0
  P  P13  1  0.15  0.53  0.22  1.0
  P  P14  1  0.09  0.53  0.85  1.0
  P  P15  1  0.96  0.58  0.83  1.0

data_SrHfP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.12
_cell_length_b   8.04
_cell_length_c   10.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfP3
_chemical_formula_sum   'Sr4 Hf4 P12'
_cell_volume   497.47
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.04  0.99  0.42  1.0
  Sr  Sr1  1  0.84  0.97  0.47  1.0
  Sr  Sr2  1  0.9  0.97  0.47  1.0
  Sr  Sr3  1  0.98  0.99  0.42  1.0
  Hf  Hf4  1  0.0  0.0  0.0  1.0
  Hf  Hf5  1  0.0  0.0  0.94  1.0
  Hf  Hf6  1  0.94  0.98  0.0  1.0
  Hf  Hf7  1  0.94  0.98  0.94  1.0
  P  P8  1  0.04  0.17  0.42  1.0
  P  P9  1  0.38  0.97  0.07  1.0
  P  P10  1  0.38  0.97  0.87  1.0
  P  P11  1  0.43  0.01  0.07  1.0
  P  P12  1  0.43  0.01  0.87  1.0
  P  P13  1  0.45  0.95  0.02  1.0
  P  P14  1  0.45  0.95  0.81  1.0
  P  P15  1  0.51  0.99  0.02  1.0
  P  P16  1  0.51  0.99  0.81  1.0
  P  P17  1  0.85  0.78  0.47  1.0
  P  P18  1  0.91  0.15  0.47  1.0
  P  P19  1  0.98  0.8  0.42  1.0

Sr Sr Sr Sr Hf Hf Hf Hf P P P P P P P P P P P P
Sr Sr Sr Sr Hf Hf Hf Hf P P P P P P P P P P P P 0 3 + o o 1 2 o o o 4 5 o o o 6 7 o o o 8 13 o o o 9 12 o o + 10 15 o o - 11 14 o o o 16 17 o o o 18 19 - o o 