#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/65/9016502.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_9016502
loop_
_publ_author_name
'Capitelli, F.'
'Chita, G.'
'Cavallo, A.'
'Bellatreccia, F.'
'Ventura, G.'
_publ_section_title
;
 Crystal structure of whiteite-(CaFeMg) from Crosscut Creek, Canada
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              731
_journal_page_last               738
_journal_volume                  226
_journal_year                    2011
_chemical_compound_source        'Crosscut Creek, Yukon, Canada'
_chemical_formula_sum            'Al2 Ca0.95 Fe0.9 H18 Mg2 Na0.11 O26 P4'
_chemical_name_mineral           Whiteite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.110
_cell_angle_gamma                90
_cell_length_a                   14.8700
_cell_length_b                   6.9785
_cell_length_c                   9.9268
_cell_formula_units_Z            2
_cell_volume                     967.306
_database_code_amcsd             0019137
_exptl_crystal_density_diffrn    2.580
_cod_original_formula_sum        'Al2 Mg2 Ca.95 Na.11 Fe.9 P4 O26 H18'
_cod_database_code               9016502
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,-z
1/2+x,-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
Al1 0.00000 0.00000 0.00000 1.02400 0.01103
Al2 0.00000 0.50000 0.00000 1.02400 0.01178
Mg1 0.50000 0.00000 0.50000 1.00500 0.01450
Mg2 0.25000 0.49738 0.50000 1.00500 0.01380
Ca 0.25000 -0.02734 0.00000 0.95000 0.02140
Na 0.25000 -0.02734 0.00000 0.11000 0.02140
Fe 0.25000 0.47421 0.00000 0.90000 0.01315
P1 0.18055 0.26402 0.18581 1.00000 0.01164
O1 0.27407 0.23830 0.15106 1.00000 0.02120
O2 0.20254 0.29773 0.34383 1.00000 0.01930
O3 0.12060 0.08277 0.13629 1.00000 0.02070
O4 0.13388 0.43949 0.08982 1.00000 0.01410
P2 0.07936 0.74556 0.80031 1.00000 0.01090
O5 0.18806 0.69414 0.85668 1.00000 0.01660
O6 0.04783 0.77900 0.63964 1.00000 0.01660
O7 0.07267 0.93135 0.88071 1.00000 0.01640
O8 0.02133 0.58442 0.83365 1.00000 0.01450
O9 0.02239 0.75174 0.08286 0.99700 0.01340
H9 0.00200 0.74300 0.16250 0.99700 0.02000
O10 0.22535 0.72240 0.34460 1.02200 0.02910
H10a 0.17380 0.73200 0.25730 1.02200 0.04400
H10b 0.25620 0.72600 0.27600 1.02200 0.03600
O11 0.45119 0.21460 0.34572 1.00900 0.03280
H11a 0.43000 0.29900 0.40300 1.00900 0.04900
H11b 0.40000 0.20700 0.25800 1.00900 0.09000
O12 0.63087 -0.00410 0.46625 1.03500 0.03130
H12a 0.68390 0.04900 0.53700 1.03500 0.04700
H12b 0.65100 -0.10600 0.42100 1.03500 0.06700
O13 0.39021 0.51290 0.50859 1.01900 0.02530
H13a 0.43230 0.46700 0.59500 1.01900 0.03800
H13b 0.41600 0.60100 0.45900 1.01900 0.08200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019137
