#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/98/1529831.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_1529831
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 Cu3 (P O4)2 H2 O: Synthese und Kristallstruktur
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              240
_journal_page_last               247
_journal_volume                  57
_journal_year                    1985
_chemical_formula_sum            'Cu3 H2 O9 P2'
_chemical_name_systematic        'Cu3 (P O4)2 H2 O'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.5
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.05
_cell_length_b                   6.2
_cell_length_c                   12.26
_cell_volume                     1322.117
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Effenberger_JSSCBI_1985_1190.cif
_cod_data_source_block           H2Cu3O9P2
_cod_original_formula_sum        'H2 Cu3 O9 P2'
_cod_database_code               1529831
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-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
P2 P+5 0.07168 0.17601 0.40291 1 0.0
Cu3 Cu+2 0.09216 0.6823 0.3607 1 0.0
O3 O-2 0.2845 0.4481 0.2691 1 0.0
O2 O-2 0.1611 0.3326 0.1208 1 0.0
O4 O-2 0.2937 0.2049 0.1113 1 0.0
O1 O-2 0.2533 0.5942 0.0713 1 0.0
Cu1 Cu+2 0.24988 -0.0883 0.09185 1 0.0
H1 H+1 0.024 0.481 0.636 1 0.0
O6 O-2 0.083 -0.0123 0.3231 1 0.0
Cu2 Cu+2 0.11297 0.0949 0.18322 1 0.0
H2 H+1 0.032 0.293 0.599 1 0.0
O7 O-2 -0.0152 0.2283 0.3825 1 0.0
P1 P+5 0.24552 0.39403 0.14236 1 0.0
O8 O-2 0.1065 0.1169 0.5271 1 0.0
O9 O-2 0.0198 0.3511 0.6438 1 0.0
O5 O-2 0.111 0.3757 0.3663 1 0.0
