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#$Date: 2015-10-10 02:51:14 +0300 (Sat, 10 Oct 2015) $
#$Revision: 163922 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/40/8104076.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_8104076
loop_
_publ_author_name
'Olbertz, A.'
'Stachel, D.'
'Svoboda, I.'
'Fuess, H.'
_publ_section_title
;
 Crystal structure of copper ultraphosphate, Cu2 P8 O22
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              551
_journal_page_last               552
_journal_volume                  211
_journal_year                    1996
_chemical_formula_sum            'Cu2 O22 P8'
_chemical_name_systematic        'Cu2 (P8 O22)'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.74
_cell_angle_beta                 70.79
_cell_angle_gamma                89.73
_cell_formula_units_Z            2
_cell_length_a                   9.193
_cell_length_b                   9.248
_cell_length_c                   10.516
_cell_volume                     785.980
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Olbertz_ZEKRDZ_1996_1908.cif
_cod_data_source_block           Cu2O22P8
_cod_original_cell_volume        785.9801
_cod_database_code               8104076
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
P6 P+5 0.59453 0.90084 -0.761 1 0.0
O10 O-2 0.1669 0.3643 0.1203 1 0.0
O9 O-2 0.3482 0.6431 -0.1419 1 0.0
O17 O-2 0.4616 0.266 0.0493 1 0.0
P2 P+5 0.94781 0.58228 -0.22334 1 0.0
O20 O-2 0.5814 0.5276 -0.2509 1 0.0
O22 O-2 0.9715 0.1578 -0.9524 1 0.0
Cu1 Cu+2 0.24469 0.22497 0.01641 1 0.0
O16 O-2 0.9738 0.1824 -0.2007 1 0.0
O6 O-2 0.2054 0.0364 0.19 1 0.0
O12 O-2 0.3035 0.1424 -0.3416 1 0.0
P5 P+5 0.73627 0.58292 -0.38557 1 0.0
Cu2 Cu+2 0.27235 0.72694 -0.49804 1 0.0
O14 O-2 0.0983 0.6757 -0.315 1 0.0
O13 O-2 0.1203 0.7786 -0.5967 1 0.0
P7 P+5 0.40583 0.54921 -0.24878 1 0.0
P4 P+5 0.24272 0.08289 -0.43816 1 0.0
O4 O-2 0.864 0.5341 -0.3181 1 0.0
P8 P+5 0.59377 0.23372 -0.90549 1 0.0
O19 O-2 0.2492 0.2346 -0.5698 1 0.0
O7 O-2 0.4188 0.6509 -0.3963 1 0.0
P1 P+5 0.92126 0.23918 -0.07235 1 0.0
P3 P+5 0.08898 -0.09785 0.28632 1 0.0
O3 O-2 0.4442 0.8029 -0.6856 1 0.0
O15 O-2 0.3068 0.0921 -0.094 1 0.0
O8 O-2 0.9839 0.4146 -0.1391 1 0.0
O1 O-2 0.7398 0.2347 -0.0372 1 0.0
O2 O-2 0.3086 0.3981 -0.1741 1 0.0
O18 O-2 0.7494 0.5264 -0.501 1 0.0
O5 O-2 0.5758 0.0795 -0.7767 1 0.0
O21 O-2 -0.0663 -0.0303 0.3535 1 0.0
O11 O-2 0.3211 0.9649 -0.4857 1 0.0
