data_ZrP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86
_cell_length_b   6.81
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP
_chemical_formula_sum   'Zr12 P12'
_cell_volume   473.56
_cell_formula_units_Z   12
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
  Zr  Zr12  1  0.53  0.57  0.29  1.0
  Zr  Zr13  1  0.32  0.24  0.76  1.0
  Zr  Zr14  1  0.32  0.16  0.29  1.0
  Zr  Zr15  1  0.53  0.64  0.76  1.0
  Zr  Zr16  1  0.96  0.18  0.29  1.0
  Zr  Zr17  1  0.9  0.63  0.76  1.0
  Zr  Zr18  1  0.9  0.58  0.29  1.0
  Zr  Zr19  1  0.96  0.22  0.76  1.0
  Zr  Zr20  1  0.97  0.7  0.0  1.0
  Zr  Zr21  1  0.89  0.11  0.53  1.0
  Zr  Zr22  1  0.89  0.11  0.0  1.0
  Zr  Zr23  1  0.97  0.7  0.53  1.0
  P  P0  1  0.87  0.6  0.29  1.0
  P  P1  1  0.98  0.2  0.76  1.0
  P  P2  1  0.98  0.2  0.29  1.0
  P  P3  1  0.87  0.61  0.76  1.0
  P  P4  1  0.25  0.23  0.29  1.0
  P  P5  1  0.6  0.58  0.76  1.0
  P  P6  1  0.6  0.63  0.29  1.0
  P  P7  1  0.25  0.17  0.76  1.0
  P  P8  1  0.82  0.7  0.0  1.0
  P  P9  1  0.03  0.11  0.53  1.0
  P  P10  1  0.03  0.11  0.0  1.0
  P  P11  1  0.82  0.7  0.53  1.0

data_ZrP
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.81
_cell_length_b   7.06
_cell_length_c   9.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrP
_chemical_formula_sum   'Zr12 P12'
_cell_volume   473.56
_cell_formula_units_Z   12
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
  Zr  Zr0  1  0.11  0.0  0.89  1.0
  Zr  Zr1  1  0.11  0.53  0.89  1.0
  Zr  Zr2  1  0.16  0.29  0.32  1.0
  Zr  Zr3  1  0.18  0.29  0.96  1.0
  Zr  Zr4  1  0.22  0.76  0.96  1.0
  Zr  Zr5  1  0.24  0.76  0.32  1.0
  Zr  Zr6  1  0.57  0.29  0.53  1.0
  Zr  Zr7  1  0.58  0.29  0.9  1.0
  Zr  Zr8  1  0.63  0.76  0.9  1.0
  Zr  Zr9  1  0.64  0.76  0.53  1.0
  Zr  Zr10  1  0.7  0.0  0.97  1.0
  Zr  Zr11  1  0.7  0.53  0.97  1.0
  P  P12  1  0.11  -0.0  0.03  1.0
  P  P13  1  0.11  0.53  0.03  1.0
  P  P14  1  0.17  0.76  0.25  1.0
  P  P15  1  0.2  0.29  0.98  1.0
  P  P16  1  0.2  0.76  0.98  1.0
  P  P17  1  0.23  0.29  0.25  1.0
  P  P18  1  0.58  0.76  0.6  1.0
  P  P19  1  0.6  0.29  0.87  1.0
  P  P20  1  0.61  0.76  0.87  1.0
  P  P21  1  0.63  0.29  0.6  1.0
  P  P22  1  0.7  0.0  0.82  1.0
  P  P23  1  0.7  0.53  0.82  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr P P P P P P P P P P P P
Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr P P P P P P P P P P P P 0 18 o o o 1 19 o o o 2 16 o o o 3 17 o o o 4 14 o o o 5 15 o o o 6 12 o o o 7 13 o o o 8 20 o o o 9 21 + o o 10 22 + o o 11 23 o o o 