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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/1/52/78/1527838.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_1527838
loop_
_publ_author_name
'Mootz, D.'
'Goldmann, J.'
_publ_section_title
;
 Kristallstrukturen von Saeurehydraten und Oxoniumsalzen. III
 Orthophosphorsaeure-hemihydrat, (H3 P O4)2 H2 O
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              231
_journal_page_last               242
_journal_volume                  368
_journal_year                    1969
_chemical_formula_sum            'H4 O4.5 P'
_chemical_name_systematic        'H3 P O4 (H2 O)0.5'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.8
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.387
_cell_length_b                   12.915
_cell_length_c                   7.85
_cell_volume                     704.639
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Mootz_ZAACAB_1969_1245.cif
_cod_data_source_block           H4O4.5P1
_cod_original_cell_volume        704.6391
_cod_original_formula_sum        'H4 O4.5 P1'
_cod_database_code               1527838
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,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
O1 O-2 0.2007 0.0709 0.4529 1 0.0
O8 O-2 0.5675 0.131 -0.0946 1 0.0
O7 O-2 0.7311 0.1181 0.2435 1 0.0
O3 O-2 0.5513 0.1268 0.5785 1 0.0
O6 O-2 0.8039 -0.013 0.0419 1 0.0
P1 P+5 0.3592 0.1368 0.4197 1 0.0
O2 O-2 0.2894 0.2507 0.4142 1 0.0
O5 O-2 0.9264 0.1635 0.0528 1 0.0
O4 O-2 0.3946 0.1014 0.2554 1 0.0
P2 P+5 0.7477 0.1016 0.0544 1 0.0
O9 O-2 0.9788 0.1354 0.6341 1 0.0
