#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004839.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_9004839
loop_
_publ_author_name
'Tait, K. T.'
'Hawthorne, F. C.'
'Cerny, P.'
'Galliski, M. A.'
_publ_section_title
;
 Bobfergusonite from the Nancy Pegmatite, San Luis Range, Argentina:
 Crystal-structure refinement and chemical composition
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              705
_journal_page_last               716
_journal_paper_doi               10.2113/gscanmin.42.3.705
_journal_volume                  42
_journal_year                    2004
_chemical_compound_source        'Nancy Pegmatite, San Luis Range, Argentina'
_chemical_formula_sum
'Al0.94 Ca0.11 Fe2.16 Mg0.58 Mn3.21 Na2 O24 P6'
_chemical_name_mineral           Bobfergusonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.39
_cell_angle_gamma                90
_cell_length_a                   12.796
_cell_length_b                   12.465
_cell_length_c                   11.001
_cell_formula_units_Z            4
_cell_volume                     1740.108
_database_code_amcsd             0005932
_exptl_crystal_density_diffrn    3.652
_cod_original_formula_sum        'Mn3.21 Ca.11 Fe2.16 Mg.58 Al.94 Na2 P6 O24'
_cod_database_code               9004839
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 0.13420 0.23941 -0.00222 1.00000 0.01269
MnM2 0.63042 0.23867 0.00089 0.89000 0.01315
CaM2 0.63042 0.23867 0.00089 0.11000 0.01315
Fe2+M3 0.29672 0.14728 0.72252 0.38000 0.01049
MnM3 0.29672 0.14728 0.72252 0.32000 0.01049
Fe3+M3 0.29672 0.14728 0.72252 0.24000 0.01049
MgM3 0.29672 0.14728 0.72252 0.06000 0.01049
Fe2+M4 0.79843 0.14656 0.72557 0.53000 0.01102
Fe3+M4 0.79843 0.14656 0.72557 0.25000 0.01102
MgM4 0.79843 0.14656 0.72557 0.22000 0.01102
Fe2+M5 0.46185 0.16300 0.28185 0.28000 0.01071
Fe3+M5 0.46185 0.16300 0.28185 0.42000 0.01071
MgM5 0.46185 0.16300 0.28185 0.30000 0.01071
AlM6 0.96010 0.16394 0.28144 0.94000 0.00840
Fe3+M6 0.96010 0.16394 0.28144 0.06000 0.00840
MnX1 0.24917 0.00113 -0.00326 1.00000 0.02130
NaX2 0.00000 0.00000 0.00000 0.92000 0.02540
NaX3 0.50000 0.00000 0.00000 0.88000 0.03060
NaX4 0.37130 0.01740 0.49650 0.57000 0.03520
NaX5 0.87620 0.01600 0.50243 0.53000 0.03590
P1 0.38358 0.21696 0.00290 1.00000 0.00802
P2 0.88391 0.21205 0.00852 1.00000 0.00757
P3 0.20062 0.11529 0.25736 1.00000 0.00783
P4 0.70687 0.11406 0.26218 1.00000 0.00805
P5 0.06085 0.09455 0.73786 1.00000 0.00796
P6 0.56023 0.10271 0.74000 1.00000 0.00857
O1 0.29738 0.21362 0.54446 1.00000 0.01170
O2 0.79913 0.20976 0.54512 1.00000 0.00970
O3 0.46853 0.22141 0.45476 1.00000 0.01000
O4 0.96558 0.21419 0.44520 1.00000 0.00890
O5 0.33192 0.37396 0.41874 1.00000 0.01290
O6 0.82928 0.36872 0.41534 1.00000 0.01350
O7 0.44212 0.35398 0.61396 1.00000 0.01210
O8 0.94709 0.34870 0.60403 1.00000 0.01370
O9 0.11059 0.17153 0.31505 1.00000 0.00920
O10 0.62192 0.17581 0.32160 1.00000 0.01120
O11 0.13403 0.15220 0.65739 1.00000 0.01310
O12 0.63820 0.15597 0.66157 1.00000 0.01310
O13 0.11172 0.40832 0.37427 1.00000 0.01290
O14 0.61316 0.41262 0.37201 1.00000 0.01270
O15 0.17331 0.39990 0.62261 1.00000 0.01120
O16 0.67093 0.39784 0.61741 1.00000 0.01110
O17 0.29979 0.18730 0.27910 1.00000 0.01140
O18 0.80896 0.18240 0.27782 1.00000 0.01010
O19 0.46212 0.17609 0.73756 1.00000 0.01060
O20 0.95903 0.16093 0.73393 1.00000 0.01250
O21 0.27858 0.50788 0.18067 1.00000 0.01680
O22 0.77610 0.50661 0.17456 1.00000 0.01570
O23 0.46455 0.48170 0.81566 1.00000 0.01200
O24 0.97240 0.49340 0.81578 1.00000 0.01580
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005932
