#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9011154
loop_
_publ_author_name
'Whitaker, A.'
_publ_section_title
;
 The crystal structure of hopeite, Zn3(PO4)2*4H2O
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2026
_journal_page_last               2035
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'H8 O12 P2 Zn3'
_chemical_name_mineral           Hopeite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.629
_cell_length_b                   18.339
_cell_length_c                   5.040
_cell_volume                     982.423
_[local]_cod_data_source_file    08818.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'Zn3 P2 O12 H8'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 0.23618 0.25000 0.57284
Zn2 0.14267 -0.00087 0.20768
P 0.10285 0.09421 0.72589
O4 0.14010 0.17265 0.78465
O5 0.10004 0.07994 0.42983
O6 0.47552 0.07867 0.64140
O7 0.19796 0.04067 0.86067
Wat1 0.10737 0.25000 0.25730
Wat2 0.38614 0.25000 0.84901
Wat3 0.33521 0.16977 0.33917
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 0.01231 0.02453 0.01481 0.00000 0.00114 0.00000
Zn2 0.00441 0.01193 0.00506 0.00000 0.00003 -0.00070
P 0.00761 0.00733 0.00547 0.00079 0.00046 -0.00089
O4 0.02364 0.01363 0.01278 -0.00504 0.00863 -0.00318
O5 0.04705 0.01806 0.00345 0.01304 -0.00624 -0.00276
O6 0.00309 0.01329 0.02719 -0.00168 -0.00247 0.00576
O7 0.00561 0.01499 0.00932 0.00405 0.00505 0.00332
Wat1 0.01225 0.03237 0.00978 0.00000 -0.00440 0.00000
Wat2 0.00527 0.04157 0.01995 0.00000 -0.00518 0.00000
Wat3 0.01688 0.02436 0.02536 0.00790 0.00269 0.00515