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: alpha-hopeite
;
_database_code_amcsd 0019555
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Zn3 O12 P2 H8'
_cell_length_a 5.0135
_cell_length_b 10.6044
_cell_length_c 18.2828
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 972.008
_exptl_crystal_density_diffrn      3.131
_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   0.20717   0.14307  -0.00067   0.01170
O1   0.85770   0.19780   0.03995   0.01440
P1   0.72450   0.10260   0.09440   0.01160
O2   0.14450   0.02510  -0.07816   0.01900
O3   0.42580   0.10070   0.08039   0.02590
O4   0.78590   0.13940   0.17282   0.01970
Zn2   0.57418   0.23703   0.25000   0.01310
O5   0.25900   0.10730   0.25000   0.01750
O6   0.85170   0.38510   0.25000   0.02230
O7   0.33670   0.33650   0.16948   0.02310
H1   0.10440   0.10040   0.30067   0.05000
H2   0.99600   0.36750   0.25000   0.05000
H3   0.84100   0.45970   0.25000   0.05000
H4   0.43530   0.38180   0.14014   0.05000
H5   0.36500   0.26230   0.14142   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 0.01120 0.01066 0.01319 0.00021 -0.00067 -0.00092
O1 0.01560 0.01240 0.01520 0.00100 0.00100 0.00300
P1 0.01130 0.01450 0.00900 0.00030 -0.00050 0.00030
O2 0.03390 0.01050 0.01250 0.00190 -0.00400 -0.00200
O3 0.00950 0.05500 0.01310 -0.00480 -0.00270 0.00960
O4 0.01800 0.02840 0.01280 0.00870 -0.00270 -0.00630
Zn2 0.01240 0.01070 0.01610 0.00090 0.00000 0.00000
O5 0.01540 0.01580 0.02130 -0.00320 0.00000 0.00000
O6 0.01800 0.01230 0.03700 0.00020 0.00000 0.00000
O7 0.03190 0.01880 0.01850 0.00210 -0.00110 0.00620