#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/71/9017143.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_9017143
loop_
_publ_author_name
'Xie, X.'
'Yang, H.'
'Gu, X.'
'Downs, R. T.'
_publ_section_title
;
 Chemical composition and crystal structure of merrillite from the Suizhou meteorite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2753
_journal_page_last               2756
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        'Suizhou meteorite'
_chemical_formula_sum            'Ca9 Fe0.048 Mg0.952 Na0.98 O28 P7'
_chemical_name_mineral           Merrillite
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.3444
_cell_length_b                   10.3444
_cell_length_c                   37.0182
_cell_formula_units_Z            6
_cell_volume                     3430.493
_database_code_amcsd             0020386
_exptl_crystal_density_diffrn    3.119
_cod_data_source_file            inputs/fixed/downloads/05/05864.cif
_cod_data_source_block           05864
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Ca9 Na.98 (Mg.952 Fe.048) P7 O28'
_cod_database_code               9017143
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.26876 0.14531 0.67512 1.00000
Ca2 0.27190 0.14172 0.56756 1.00000
Ca3 0.38354 0.17613 0.76894 1.00000
Na 0.00000 0.00000 0.81343 0.98000
Mg 0.00000 0.00000 -0.00066 0.95200
Fe 0.00000 0.00000 -0.00066 0.04800
P1 0.00000 0.00000 0.73382 1.00000
P2 0.31245 0.13793 0.86509 1.00000
P3 0.34393 0.15077 0.96893 1.00000
O1 0.00000 0.00000 0.69277 1.00000
O2 -0.00400 0.13840 0.74754 1.00000
O3 0.25760 0.08030 0.82653 1.00000
O4 0.24210 0.22730 0.87922 1.00000
O5 0.27670 -0.00080 0.88802 1.00000
O6 0.48500 0.23920 0.86724 1.00000
O7 0.37840 0.18090 0.00923 1.00000
O8 0.39690 0.04270 0.95653 1.00000
O9 0.42080 0.29970 0.94880 1.00000
O10 0.17410 0.07670 0.96191 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020386
