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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/06/1530697.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1530697
loop_
_publ_author_name
'Sandomirskii, P.A.'
'Klientova, G.P.'
'Simonov, M.A.'
'Belov, N.V.'
_publ_section_title
;
 The crystal structure of Zn H P O4 * H2 O = (H3 O) Zn P O4
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              597
_journal_page_last               600
_journal_volume                  236
_journal_year                    1977
_chemical_formula_sum            'H3 O5 P Zn'
_chemical_name_systematic        'Zn (H3 O) P O4'
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            8
_cell_length_a                   10.689
_cell_length_b                   10.689
_cell_length_c                   8.708
_cell_volume                     861.635
_citation_journal_id_ASTM        DANKAS
_cod_data_source_file            Sandomirskii_DANKAS_1977_256.cif
_cod_data_source_block           H3O5P1Zn1
_cod_original_cell_volume        861.6348
_cod_original_formula_sum        'H3 O5 P1 Zn1'
_cod_database_code               1530697
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H1 H+1 0.065 0.045 0.223 1 0.0
P1 P+5 0.66667 0.33333 0.5491 1 0.0
O1 O-2 0.4773 0.192 0.0115 1 0.0
O7 O-2 0.5159 0.051 0.2579 1 0.0
O8 O-2 0 0 0.2639 1 0.0
O2 O-2 0.66667 0.33333 0.7223 1 0.0
O5 O-2 0.3 0.2756 0.945 1 0.0
P2 P+5 0.3267 0.1469 0.9441 1 0.0
Zn1 Zn+2 0.66667 0.33333 0.94 1 0.0
O3 O-2 0.1824 0.208 0.5416 1 0.0
Zn2 Zn+2 0.3258 0.1482 0.5672 1 0.0
O4 O-2 0.3192 0.0929 0.7789 1 0.0
O6 O-2 0.5167 0.2873 0.4869 1 0.0
