#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/79/9007955.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_9007955
loop_
_publ_author_name
'Sandstrom, M.'
'Fischer, A.'
'Bostrom, D.'
_publ_section_title
;
 CaK2P2O7
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i139
_journal_page_last               i141
_journal_paper_doi               10.1107/S1600536803021287
_journal_volume                  59
_journal_year                    2003
_chemical_formula_structural     CaK2P2O7
_chemical_formula_sum            'Ca K2 O7 P2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.220
_cell_angle_gamma                90
_cell_length_a                   9.8180
_cell_length_b                   5.6760
_cell_length_c                   13.0060
_cell_formula_units_Z            4
_cell_volume                     702.577
_exptl_crystal_density_diffrn    2.763
_cod_original_formula_sum        'Ca K2 P2 O7'
_cod_database_code               9007955
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.25171 0.23853 0.51853 0.00852
K1 0.64355 0.73001 0.17826 0.01786
K2 0.12771 0.23766 0.14143 0.02614
P1 0.53029 0.24480 0.35836 0.00791
P2 0.44736 0.22007 0.12604 0.00866
O1 0.42978 0.23579 0.42959 0.01810
O2 0.62764 0.45501 0.37887 0.01710
O3 0.60418 0.01248 0.35197 0.01250
O4 0.42554 0.29640 0.24223 0.01450
O5 0.39011 -0.02855 0.10984 0.01860
O6 0.60300 0.23677 0.13299 0.01550
O7 0.35742 0.39650 0.05331 0.01860
_cod_duplicate_entry 2202940
