data_zrpo-pyr-2f
_audit_creation_method         'generated by CrystalMaker 7.2.0'
_publ_section_comment
;
Chemical formula (sum): C10.00 H14.00 F4 N2.00 O33.00 P8.00 Zr6

Chemical formula weight: 1561.31


;
_cell_length_a                  19.1595(0)
_cell_length_b                  15.1428(0)
_cell_length_c                   6.6180(0)
_cell_angle_alpha               90.0000(0)
_cell_angle_beta                90.0000(0)
_cell_angle_gamma               90.0000(0)

_symmetry_space_group_name_H-M     'P n n m'
_symmetry_Int_Tables_number         58
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'1/2-x,1/2+y,1/2+z'
'1/2+x,1/2-y,1/2+z'
'-x,-y,+z'
'-x,-y,-z'
'1/2+x,1/2-y,1/2-z'
'1/2-x,1/2+y,1/2-z'
'+x,+y,-z'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  C       C1      0.5758    0.3049    0.0000
  C       C2      0.5548    0.3609    0.1571
  C       C4      0.4412    0.3771    0.0000
  C       C5      0.4626    0.3224    0.1590
  C       C6      0.5309    0.2894    0.1632
  F       F3      0.3309    0.6502    0.5000
  F      F12      0.4184    0.5105    0.5000
  H       H1      0.6240    0.2785    0.0000
  H       H2      0.5870    0.3730    0.2740
  H       H3      0.4689    0.4250    0.2870
  H       H4      0.3930    0.4036    0.0000
  H       H5      0.4310    0.3130    0.2790
  H       H6      0.5470    0.2530    0.2810
  H       H7      0.0410    0.4230    0.4169
  N       N3      0.4865    0.3937    0.1617
  O       O1      0.2093    0.5516    0.0000
  O       O2      0.0777    0.4794    0.0000
  O       O4      0.1584    0.7180    0.0000
  O       O5      0.2383    0.9018    0.5000
  O       O6      0.3852    0.8252    0.5000
  O       O7      0.1883    0.7073    0.5000
  O       O8      0.2107    0.5484    0.5000
  O       O9      0.3194    0.5179    0.8108
  O      O10      0.1073    0.6046    0.3157
  O      O11      0.2751    0.7704    0.8132
  O      O13      0.0122    0.6485    0.0000
  O      O14      0.2037    0.8809    0.0000
  O      O15      0.0660    0.3837    0.6809
  O      Ow1      0.5000    0.0000    0.0000
  P       P1      0.1532    0.6142    0.5000
  P       P2      0.2773    0.4992    0.0000
  P       P3      0.2267    0.7836    0.0000
  P       P4      0.0599    0.3875    0.9217
  Zr     ZR1      0.1132    0.6046    0.0000
  Zr     ZR2      0.3169    0.5109    0.5000
  Zr     ZR3      0.2794    0.7758    0.5000

