#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/47/9004736.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_9004736
loop_
_publ_author_name
'Ren, L.'
'Grew, E. S.'
'Xiong, M.'
'Ma, Z.'
_publ_section_title
;
 Wagnerite-Ma5bc, a new polytype of Mg2(PO4)(F,OH), from granulite-facies
 paragneiss, Larsemann Hills, Prydz Bay, East Antartica
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              393
_journal_page_last               411
_journal_paper_doi               10.2113/gscanmin.41.2.393
_journal_volume                  41
_journal_year                    2003
_chemical_compound_source        'Larsemann Hills, Prydz Bay, East Antartica'
_chemical_formula_sum            'F5 Mg10 O20 P5'
_chemical_name_mineral           Wagnerite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.26
_cell_angle_gamma                90
_cell_length_a                   9.645
_cell_length_b                   31.659
_cell_length_c                   11.914
_cell_formula_units_Z            8
_cell_volume                     3454.761
_database_code_amcsd             0005829
_exptl_crystal_density_diffrn    3.126
_cod_original_formula_sum        'Mg10 P5 O20 F5'
_cod_database_code               9004736
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2+x,-y,z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg(1) 0.44430 0.22270 0.11700 0.00600
Mg(2) 0.34710 0.02230 0.77970 0.00800
Mg(3) 0.70260 0.24270 0.51290 0.00600
Mg(4) 0.20500 0.14270 0.00970 0.00600
Mg(5) 0.84930 0.12160 0.29000 0.01000
Mg(6) 0.35200 0.77200 0.28410 0.00900
Mg(7) 0.09460 0.04300 0.38790 0.01000
Mg(8) 0.08760 0.05730 0.88670 0.00600
Mg(9) 0.58920 0.15640 0.39030 0.00800
Mg(10) 0.94690 0.17820 1.11200 0.01000
Mg(11) 0.68810 0.05170 0.00420 0.00500
Mg(12) 0.36070 0.22110 0.80590 0.00600
Mg(13) 0.18950 0.15310 0.50750 0.00600
Mg(14) -0.30420 0.04760 0.50600 0.00600
Mg(15) 0.43410 0.07910 0.59370 0.01300
Mg(16) 0.86200 0.17800 0.80030 0.00700
Mg(17) 0.60680 0.14810 0.89360 0.00600
Mg(18) -0.06700 0.12260 0.60110 0.01100
Mg(19) 0.10330 0.24830 0.39390 0.00700
Mg(20) 0.42920 0.02170 0.09120 0.01100
P(1) 0.01440 0.01960 0.62210 0.00700
P(2) 0.01360 0.08030 0.12370 0.00700
P(3) 0.51650 0.12080 0.12280 0.00700
P(4) 0.51380 0.18050 0.62500 0.00600
P(5) 0.01630 0.22080 0.62340 0.00700
P(6) 0.77530 0.07920 0.77430 0.00700
P(7) 0.27900 0.11980 0.77350 0.00800
P(8) 0.27570 0.17900 0.27480 0.00700
P(9) 0.77730 0.02080 0.27280 0.00800
P(10) 0.77890 0.22000 0.27500 0.00700
O(1) -0.08210 0.05870 0.58500 0.01300
O(2) 0.13100 0.02900 0.74280 0.01200
O(3) -0.08480 -0.01730 0.63620 0.01500
O(4) 0.08850 0.00870 0.53090 0.01700
O(5) -0.08630 0.04310 0.08150 0.01200
O(6) 0.13600 0.06820 0.23820 0.01200
O(7) -0.07530 0.11710 0.14980 0.01000
O(8) 0.07740 0.09310 0.02690 0.01500
O(9) 0.42040 0.16010 0.08620 0.01100
O(10) 0.63230 0.12880 0.24610 0.00800
O(11) 0.41100 0.08430 0.13220 0.01200
O(12) 0.59490 0.11190 0.03340 0.01300
O(13) 0.41200 0.14300 0.58200 0.01000
O(14) 0.64020 0.16830 0.73660 0.01200
O(15) 0.57380 0.19360 0.52520 0.01000
O(16) 0.42110 0.21610 0.65270 0.00800
O(17) -0.08350 0.25950 0.58410 0.01200
O(18) 0.13710 0.23070 0.74030 0.01100
O(19) 0.08590 0.21070 0.52780 0.01400
O(20) -0.08570 0.18490 0.63970 0.00900
O(21) 0.87520 0.04000 0.81800 0.00700
O(22) 0.66130 0.07090 0.65720 0.01100
O(23) 0.70010 0.08950 0.86730 0.01000
O(24) 0.87750 0.11460 0.76150 0.01000
O(25) 0.36770 0.08360 0.74320 0.01300
O(26) 0.21370 0.10570 0.87100 0.00900
O(27) 0.15660 0.13140 0.66220 0.00700
O(28) 0.38340 0.15760 0.82320 0.00800
O(29) 0.37680 0.21520 0.26560 0.00700
O(30) 0.19610 0.18910 0.36500 0.00700
O(31) 0.37660 0.14020 0.31900 0.00800
O(32) 0.16510 0.17170 0.15230 0.01300
O(33) 0.65570 0.03140 0.15930 0.01100
O(34) 0.70950 0.00830 0.36920 0.01200
O(35) 0.87150 -0.01510 0.24840 0.01400
O(36) 0.87960 0.05900 0.31980 0.01000
O(37) 0.88140 0.25800 0.32080 0.00800
O(38) 0.70680 0.20750 0.36890 0.00800
O(39) 0.86910 0.18370 0.25160 0.01100
O(40) 0.66100 0.23020 0.15870 0.01200
F(1) 0.48020 0.03180 0.94130 0.00500
F(2) 0.56630 0.28470 0.42050 0.01500
F(3) 0.22630 0.01490 0.98050 0.00800
F(4) 0.06510 0.18340 -0.08430 0.01800
F(5) 0.80810 0.17020 0.95620 0.02600
F(6) 0.30630 0.22990 -0.04160 0.01700
F(7) 0.49090 0.07060 0.43660 0.04400
F(8) 0.98440 0.13030 0.44310 0.02100
F(9) 0.23470 0.08400 0.47220 0.04400
F(10) 0.73810 0.11800 0.47830 0.05100
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005829
