#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/78/9017879.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_9017879
loop_
_publ_author_name
'Yang, H.'
'Yong, T.'
'Downs, R. T.'
_publ_section_title
;
 Ferrobobfergusonite, []Na2Fe2+5Fe3+Al(PO4)6, a new mineral of the bobfergusonite
 group from the Victory mine, Custer County, South Dakota, USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              617
_journal_page_last               627
_journal_volume                  59
_journal_year                    2021
_chemical_compound_source
'Victory mine, Custer County, South Dakota, USA'
_chemical_formula_sum
'Al2.46 Ba0.8 Ca0.28 Fe8.58 Mg0.88 Mn1.8 Na2.64 O48 P12'
_chemical_name_mineral           Ferrobobfergusonite
_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                 97.3320
_cell_angle_gamma                90
_cell_length_a                   12.7156
_cell_length_b                   12.3808
_cell_length_c                   10.9347
_cell_formula_units_Z            2
_cell_volume                     1707.366
_database_code_amcsd             0020973
_exptl_crystal_density_diffrn    3.865
_cod_data_source_file            inputs/fixed/split/07447.cif
_cod_data_source_block           07447
_cod_original_cell_volume        1707.367
_cod_original_formula_sum
'Mn1.8 Fe8.58 Na2.64 Ba.8 Ca.28 Mg.88 Al2.46 P12 O48'
_cod_database_code               9017879
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
Mn2+X1 0.24875 0.00126 0.00345 0.90000 0.01523
Fe2+X1 0.24875 0.00126 0.00345 0.10000 0.01523
NaX2 0.00000 0.00000 0.00000 0.84000 0.02260
BaX3 0.50000 0.00000 0.00000 0.80000 0.02360
NaX4 0.37460 0.48490 0.00230 0.48000 0.02880
NaX5 0.87200 0.48340 0.99810 0.42000 0.03000
Fe2+M1 0.13395 0.23974 0.00254 1.00000 0.01410
Fe2+M2 0.63120 0.23856 0.00088 0.86000 0.01286
CaM2 0.63120 0.23856 0.00088 0.14000 0.01286
Fe2+M3 0.29732 0.14659 0.72106 0.91000 0.00913
MgM3 0.29732 0.14659 0.72106 0.09000 0.00913
Fe2+M4 0.79816 0.14605 0.72413 0.65000 0.00899
Fe3+M4 0.79816 0.14605 0.72413 0.14000 0.00899
MgM4 0.79816 0.14605 0.72413 0.21000 0.00899
Fe3+M5 0.46178 0.16315 0.28258 0.63000 0.00835
AlM5 0.46178 0.16315 0.28258 0.23000 0.00835
MgM5 0.46178 0.16315 0.28258 0.14000 0.00835
AlM6 0.96052 0.16443 0.28184 1.00000 0.00658
P1 0.38360 0.21556 0.00338 1.00000 0.00702
P2 0.88417 0.21112 0.00827 1.00000 0.00722
P3 0.20133 0.11569 0.25635 1.00000 0.00718
P4 0.70635 0.11457 0.26059 1.00000 0.00758
P5 0.06162 0.09505 0.73827 1.00000 0.00745
P6 0.56125 0.10147 0.74018 1.00000 0.00826
O1 0.29750 0.21411 0.54457 1.00000 0.01180
O2 0.79781 0.21069 0.54424 1.00000 0.01050
O3 0.46875 0.22231 0.45197 1.00000 0.00910
O4 0.96592 0.21564 0.44507 1.00000 0.01030
O5 0.33237 0.37611 0.41891 1.00000 0.01280
O6 0.83020 0.37161 0.41542 1.00000 0.01330
O7 0.44374 0.35386 0.61477 1.00000 0.01160
O8 0.94723 0.34897 0.60681 1.00000 0.01300
O9 0.11093 0.17213 0.31460 1.00000 0.01020
O10 0.62009 0.17579 0.32045 1.00000 0.01150
O11 0.13521 0.15272 0.65701 1.00000 0.01490
O12 0.63852 0.15543 0.66077 1.00000 0.01360
O13 0.11352 0.40808 0.37495 1.00000 0.01440
O14 0.61424 0.41176 0.37252 1.00000 0.01380
O15 0.17375 0.39902 0.62059 1.00000 0.01250
O16 0.67189 0.39669 0.61593 1.00000 0.01090
O17 0.30128 0.18800 0.27820 1.00000 0.01060
O18 0.80843 0.18395 0.27730 1.00000 0.01020
O19 0.46200 0.17423 0.73747 1.00000 0.01100
O20 0.95937 0.16283 0.73461 1.00000 0.01140
O21 0.27843 0.50750 0.18225 1.00000 0.01720
O22 0.77621 0.50724 0.17632 1.00000 0.01640
O23 0.46465 0.48191 0.81526 1.00000 0.01160
O24 0.97046 0.49089 0.81410 1.00000 0.01460
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020973
