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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011144.cif $
#------------------------------------------------------------------------------
#
# 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_9011144
loop_
_publ_author_name
'Dickens, B.'
'Brown, W. E.'
'Kruger, G. J.'
'Stewart, J. M.'
_publ_section_title
;
 Ca4(PO4)2O, tetracalcium diphosphate monooxide.
 Crystal structure and relationships to Ca5(PO4)3OH and K3Na(SO4)2
 Note: z(O11) corrected to match reported bond lengths
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              2046
_journal_page_last               2056
_journal_paper_doi               10.1107/S0567740873006102
_journal_volume                  29
_journal_year                    1973
_chemical_formula_structural     Ca4(PO4)2O
_chemical_formula_sum            'Ca4 O9 P2'
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.90
_cell_angle_gamma                90
_cell_length_a                   7.023
_cell_length_b                   11.986
_cell_length_c                   9.473
_cell_formula_units_Z            4
_cell_volume                     797.317
_database_code_amcsd             0009486
_exptl_crystal_density_diffrn    3.051
_cod_original_formula_sum        'Ca4 P2 O9'
_cod_database_code               9011144
_amcsd_formula_title             Ca4(PO4)2O
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1 0.03110 0.34440 0.89441
Ca2 0.53200 0.30000 0.89733
Ca3 0.76540 0.30400 0.52990
Ca4 0.26850 0.30000 0.25229
Ca5 0.74090 0.10680 0.25600
Ca6 0.25010 0.07980 0.01201
Ca7 -0.00990 0.07000 0.63310
Ca8 0.51460 0.05200 0.59216
P1 0.76650 0.39210 0.21400
P2 0.28930 0.32470 0.62400
P3 0.23760 0.04000 0.31810
P4 0.76410 0.07730 0.91040
O11 0.73190 0.51800 0.22670
O12 0.61130 0.32440 0.28600
O13 0.95410 0.36630 0.29360
O14 0.77010 0.36500 0.05560
O21 0.28670 0.40900 0.74800
O22 0.09600 0.26450 0.62260
O23 0.45570 0.24340 0.65940
O24 0.33090 0.38020 0.48430
O31 0.21650 0.00410 0.47370
O32 0.07660 0.11370 0.26360
O33 0.41940 0.10820 0.30230
O34 0.24440 -0.06820 0.22820
O41 0.58900 0.10530 0.99920
O42 0.83840 0.18550 0.84070
O43 0.71640 -0.00280 0.78620
O44 0.91900 0.02900 0.00850
O1 0.26420 0.26290 0.01630
O2 0.76590 0.12820 0.49050
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009486
