#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017872.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_9017872
loop_
_publ_author_name
'Yang, H.'
'Kobsch, A.'
'Gu, X.'
'Downs, R. T.'
'Xie, X.'
_publ_section_title
;
 Zhanghuifenite, Na3Mn2+4Mg2Al(PO4)6, a new mineral isostructural with bobfergusonite,
 from the Santa Ana mine, San Luis province, Argentina
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1009
_journal_page_last               1015
_journal_volume                  106
_journal_year                    2021
_chemical_compound_source
'the Santa Ana mine, San Luis province, Argentina'
_chemical_formula_sum
'Al1.62 Ca0.22 Fe2.72 Mg3.36 Mn6.3 Na5.6 O48 P12'
_chemical_name_mineral           Zhanghuifenite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.920
_cell_angle_gamma                90
_cell_length_a                   12.8926
_cell_length_b                   12.4658
_cell_length_c                   10.9178
_cell_formula_units_Z            2
_cell_volume                     1737.934
_database_code_amcsd             0020976
_exptl_crystal_density_diffrn    3.632
_cod_data_source_file            inputs/fixed/split/05891.cif
_cod_data_source_block           05891
_cod_original_formula_sum
'Mn6.3 Mg3.36 Fe2.72 Al1.62 Na5.6 Ca.22 P12 O48'
_cod_database_code               9017872
loop_
_space_group_symop_operation_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_occupancy
_atom_site_U_iso_or_equiv
MnM1 0.13337 0.23653 -0.00041 1.00000 0.00857
MnM2 0.63015 0.23519 0.00231 1.00000 0.00938
MgM3 0.29465 0.15002 0.72567 0.37000 0.00743
FeM3 0.29465 0.15002 0.72567 0.48000 0.00743
MnM3 0.29465 0.15002 0.72567 0.15000 0.00743
MgM4 0.79683 0.15052 0.72832 0.59000 0.00758
FeM4 0.79683 0.15052 0.72832 0.41000 0.00758
MgM5 0.46278 0.16528 0.28290 0.72000 0.00785
FeM5 0.46278 0.16528 0.28290 0.28000 0.00785
AlM6 0.96055 0.16562 0.28272 0.81000 0.00719
FeM6 0.96055 0.16562 0.28272 0.19000 0.00719
MnX1 0.24829 0.00080 -0.00329 1.00000 0.01336
NaX2 0.00000 0.00000 0.00000 1.00000 0.02180
NaX3 0.50000 0.00000 0.00000 0.78000 0.02888
CaX3 0.50000 0.00000 0.00000 0.22000 0.02888
NaX4 0.37437 0.47645 0.00304 0.91000 0.02190
NaX5 0.87301 0.47646 0.99629 1.00000 0.02153
P1 0.38324 0.21447 0.00473 1.00000 0.00594
P2 0.88285 0.21179 0.00955 1.00000 0.00583
P3 0.20082 0.11370 0.26227 1.00000 0.00561
P4 0.70651 0.11351 0.26664 1.00000 0.00564
P5 0.05988 0.09513 0.73520 1.00000 0.00619
P6 0.55878 0.10366 0.73671 1.00000 0.00593
O1 0.29738 0.21350 0.54658 1.00000 0.00842
O2 0.79919 0.21210 0.54554 1.00000 0.00902
O3 0.46703 0.22126 0.45812 1.00000 0.00864
O4 0.96479 0.21475 0.44880 1.00000 0.00837
O5 0.33012 0.37332 0.41920 1.00000 0.01056
O6 0.82887 0.37002 0.41437 1.00000 0.01066
O7 0.44042 0.35693 0.61508 1.00000 0.01033
O8 0.94682 0.35201 0.60472 1.00000 0.01283
O9 0.11130 0.17023 0.32048 1.00000 0.00895
O10 0.62396 0.17603 0.32653 1.00000 0.00951
O11 0.13314 0.15225 0.65538 1.00000 0.00982
O12 0.63705 0.15790 0.66120 1.00000 0.00959
O13 0.10924 0.41089 0.37314 1.00000 0.01128
O14 0.61340 0.41558 0.37028 1.00000 0.01096
O15 0.17185 0.40229 0.62607 1.00000 0.00914
O16 0.66807 0.40153 0.62129 1.00000 0.00895
O17 0.29874 0.18411 0.28114 1.00000 0.00968
O18 0.80845 0.18053 0.27990 1.00000 0.00835
O19 0.46155 0.17678 0.73710 1.00000 0.00917
O20 0.95877 0.15848 0.73258 1.00000 0.01076
O21 0.27925 0.50666 0.17164 1.00000 0.01067
O22 0.77583 0.50666 0.16673 1.00000 0.01083
O23 0.46456 0.48280 0.82451 1.00000 0.01054
O24 0.97484 0.49712 0.82603 1.00000 0.01169
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020976
