data_global
_chemical_name_mineral 'Hopeite'
loop_
_publ_author_name
'Herschke L'
'Enkelmann V'
'Lieberwirth I'
'Wenger G'
_journal_name_full 'Chemistry - A European Journal'
_journal_volume 10 
_journal_year 2004
_journal_page_first 2795
_journal_page_last 2803
_publ_section_title
;
 The role of hydrogen bonding in the crystal structures of zinc phosphate hydrates
 Note: beta-hopeite
;
_database_code_amcsd 0019556
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Zn3 P2 O13 H8'
_cell_length_a 5.0266
_cell_length_b 10.6060
_cell_length_c 18.2946
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 975.324
_exptl_crystal_density_diffrn      3.229
_symmetry_space_group_name_H-M 'P b n m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn1   0.20746   0.35707  -0.00075   0.01330
Zn2   0.42690   0.73637  -0.25000   0.01580
P1   0.27470   0.60280  -0.09423   0.01240
O1   0.14380   0.47480  -0.07816   0.02130
O2   0.35840   0.19860  -0.03994   0.01630
O3   0.42770   0.39950   0.08000   0.02950
O4   0.21540   0.64000  -0.17250   0.02040
O5   0.74200   0.60650  -0.24983   0.02300
O6   0.15150   0.88610  -0.25000   0.02700
O7   0.66570   0.83630  -0.33060   0.02770
H1   0.72200   0.49900  -0.25017   0.05000
H2  -0.02790   0.86120  -0.25000   0.05000
H3   0.22240   0.98420  -0.25000   0.05000
H4   0.55590   0.90450  -0.35250   0.05000
H5   0.63130   0.77380  -0.36210   0.05000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.01300 0.01460 0.01230 -0.00050 -0.00070 0.00042
Zn2 0.01550 0.01570 0.01610 -0.00120 0.00000 0.00000
P1 0.01300 0.01710 0.00710 -0.00030 -0.00070 -0.00100
O1 0.03600 0.01530 0.01220 -0.00280 -0.00490 0.00060
O2 0.01600 0.01590 0.01710 0.00270 -0.00580 -0.00380
O3 0.01500 0.05700 0.01650 0.00710 -0.00430 -0.01190
O4 0.01870 0.03300 0.00890 -0.00530 -0.00190 0.00660
O5 0.02000 0.02400 0.02500 0.00400 0.00000 0.00000
O6 0.05000 0.05000 0.05000 0.00000 0.00000 0.00000
O7 0.02300 0.01900 0.03900 0.00400 0.00000 0.00000