#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004455.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_9004455
loop_
_publ_author_name
'Cooper, M. A.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of wicksite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              777
_journal_page_last               784
_journal_volume                  35
_journal_year                    1997
_chemical_formula_sum            'Al0.18 Ca2 Fe4.24 H4 Mg0.96 Mn0.6 Na O26 P6'
_chemical_name_mineral           Wicksite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.524
_cell_length_b                   12.907
_cell_length_c                   11.646
_cell_formula_units_Z            4
_cell_volume                     1882.544
_database_code_amcsd             0005528
_exptl_crystal_density_diffrn    3.553
_cod_original_formula_sum        'P6 Fe4.24 Mg.96 Al.18 Mn.6 Ca2 Na H4 O26'
_cod_database_code               9004455
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,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
P1 0.39144 0.30143 0.22496 1.00000 ?
P2 0.10100 0.44304 0.25356 1.00000 ?
P3 0.26745 0.12409 0.47592 1.00000 ?
FeM1 0.15443 0.20669 0.22665 0.78000 ?
MgM1 0.15443 0.20669 0.22665 0.21000 ?
FeM2 0.33291 0.04305 0.22587 0.64000 ?
MgM2 0.33291 0.04305 0.22587 0.27000 ?
AlM2 0.33291 0.04305 0.22587 0.09000 ?
FeM3 0.02571 0.26873 0.45508 0.70000 ?
MnM3 0.02571 0.26873 0.45508 0.30000 ?
Ca 0.26395 0.37404 0.49346 1.00000 ?
Na 0.00000 0.00000 0.00000 1.00000 ?
H1 0.01300 0.08500 0.54900 1.00000 0.07000
H2 -0.00700 0.07400 0.42100 1.00000 0.07000
O1 0.49890 0.27540 0.28200 1.00000 ?
O2 0.40920 0.33800 0.10080 1.00000 ?
O3 0.32160 0.20270 0.22150 1.00000 ?
O4 0.33580 0.38500 0.29730 1.00000 ?
O5 0.16600 0.54440 0.25510 1.00000 ?
O6 0.15500 0.36250 0.17650 1.00000 ?
O7 0.09380 0.40340 0.37840 1.00000 ?
O8 -0.00970 0.46600 0.20130 1.00000 ?
O9 0.19230 0.20330 0.41650 1.00000 ?
O10 0.35270 0.18970 0.54000 1.00000 ?
O11 0.20090 0.05190 0.55390 1.00000 ?
O12 0.32970 0.05090 0.39590 1.00000 ?
O13 -0.02760 0.11650 0.48640 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005528
