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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000572.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_9000572
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Overite, segelerite, and jahnsite: a study in combinatorial polymorphism
;
_journal_name_full               'American Mineralogist'
_journal_page_first              692
_journal_page_last               702
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'Ca Fe H9 Mg O13 P2'
_chemical_name_mineral           Segelerite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.826
_cell_length_b                   18.751
_cell_length_c                   7.307
_cell_volume                     2031.363
_database_code_amcsd             0000583
_exptl_crystal_density_diffrn    2.608
_cod_original_formula_sum        'Ca Mg Fe P2 O13 H9'
_cod_database_code               9000572
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,y,1/2-z
1/2-x,-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 0.00860 0.24690 0.24420 0.01684
Mg 0.12640 0.50090 0.75220 0.01444
Fe 0.25930 0.24860 0.24210 0.00811
P1 0.39670 0.34970 0.49140 0.01001
P2 0.12250 0.35150 0.50750 0.00887
O1 0.34970 0.32120 0.66580 0.01583
O2 0.36680 0.30760 0.32170 0.00963
O3 0.49920 0.33260 0.50370 0.01621
O4 0.38210 0.42810 0.48690 0.01545
O5 0.15360 0.30890 0.68240 0.01406
O6 0.17030 0.32550 0.33660 0.02064
O7 0.02030 0.33000 0.49050 0.01672
O8 0.14000 0.43140 0.54310 0.00773
O-H 0.25770 0.29670 0.00510 0.01621
Wat1 0.26810 0.50860 0.75510 0.01456
Wat2 -0.01140 0.49130 0.74050 0.02318
Wat3 0.13250 0.42180 0.95670 0.01153
Wat4 0.11910 0.58100 0.55040 0.02026