#------------------------------------------------------------------------------
#$Date: 2024-08-07 22:11:15 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004968.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_9004968
loop_
_publ_author_name
'Sokolova, E.'
'Hawthorne, F. C.'
'Khomyakov, A. P.'
_publ_section_title
;
 Polyphite and sobolevite: Revision of their crystal structures
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1527
_journal_page_last               1544
_journal_paper_doi               10.2113/gscanmin.43.5.1527
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source
'Khibina-Lovozero alkaline complex, Kola peninsula, Russia'
_chemical_formula_sum
'Ca1.63 F3 Fe0.1 Mg0.41 Mn1.02 Na13.62 Nb0.51 O33 P4 Si4 Sr0.03 Ti2.42 Zr0.09'
_chemical_name_mineral           Sobolevite
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.156
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0755
_cell_length_b                   5.4106
_cell_length_c                   40.623
_cell_volume                     1552.799
_database_code_amcsd             0006066
_exptl_crystal_density_diffrn    3.091
_cod_original_cell_volume        1552.800
_cod_original_formula_sum
'Na13.62 Ca1.63 Sr.03 Mn1.02 Ti2.42 Nb.51 Fe.1 Zr.09 Mg.41 P4 Si4 O33 F3'
_cod_database_code               9004968
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+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
Na1 -0.11120 0.35690 -0.21275 1.00000 0.01330
Na2 0.41070 0.30900 -0.07527 1.00000 0.03530
Na3 -0.14080 0.19520 0.20108 1.00000 0.02840
Na4 0.02270 0.51500 0.06698 1.00000 0.02200
Na5 0.68130 0.86430 -0.08480 1.00000 0.01920
Na6 0.32560 0.17640 0.19063 1.00000 0.01900
Na7 0.59090 0.64720 0.21383 1.00000 0.03760
Na8 0.82010 0.65440 0.14646 1.00000 0.01540
Na9 -0.06130 0.33180 -0.06369 1.00000 0.01900
Na10 0.45270 0.84610 -0.01722 1.00000 0.02390
Na11 0.38340 0.86410 -0.15845 1.00000 0.02050
Na12 0.25750 0.00060 0.06354 1.00000 0.02040
NaA1 0.37200 0.36200 -0.20778 0.77000 0.01440
CaA1 0.37200 0.36200 -0.20778 0.20000 0.01440
SrA1 0.37200 0.36200 -0.20778 0.03000 0.01440
NaA2 0.13320 -0.18060 -0.23131 0.39000 0.01540
MnA2 0.13320 -0.18060 -0.23131 0.28000 0.01540
CaA2 0.13320 -0.18060 -0.23131 0.16000 0.01540
NaA3 0.14030 0.32930 -0.14189 0.46000 0.02150
CaA3 0.14030 0.32930 -0.14189 0.27000 0.02150
MnA3 0.14030 0.32930 -0.14189 0.27000 0.02150
TiM1 0.30679 0.65537 0.14054 0.75000 0.00900
NbM1 0.30679 0.65537 0.14054 0.13500 0.00900
Fe3+M1 0.30679 0.65537 0.14054 0.05000 0.00900
ZrM1 0.30679 0.65537 0.14054 0.04500 0.00900
MgM1 0.30679 0.65537 0.14054 0.02000 0.00900
TiM2 -0.03714 0.84831 -0.01221 0.80000 0.00510
NbM2 -0.03714 0.84831 -0.01221 0.13000 0.00510
Fe3+M2 -0.03714 0.84831 -0.01221 0.05000 0.00510
MgM2 -0.03714 0.84831 -0.01221 0.02000 0.00510
TiM3 0.52398 0.52290 0.06679 0.40000 0.01310
MnM3 0.52398 0.52290 0.06679 0.24500 0.01310
MgM3 0.52398 0.52290 0.06679 0.21000 0.01310
NbM3 0.52398 0.52290 0.06679 0.10000 0.01310
ZrM3 0.52398 0.52290 0.06679 0.04500 0.01310
TiM4 -0.25318 0.98260 0.06153 0.47000 0.01490
MnM4 -0.25318 0.98260 0.06153 0.22500 0.01490
MgM4 -0.25318 0.98260 0.06153 0.16000 0.01490
NbM4 -0.25318 0.98260 0.06153 0.14500 0.01490
Ca -0.10012 -0.14020 -0.16378 1.00000 0.01670
P1 0.10530 0.70260 0.21542 1.00000 0.01400
P2 0.16610 0.80180 -0.08850 1.00000 0.01250
P3 -0.38340 0.11100 0.26344 1.00000 0.01850
P4 0.65560 0.38760 -0.13664 1.00000 0.00920
Si1 0.01500 0.14770 0.12600 1.00000 0.00880
Si2 -0.31330 0.34260 -0.00553 1.00000 0.00910
Si3 0.58460 0.16240 0.13313 1.00000 0.01200
Si4 0.25740 0.36070 0.00121 1.00000 0.01210
O1 0.34150 0.65530 0.09629 1.00000 0.02520
O2 0.52620 0.81840 0.03928 0.50000 0.01210
F2_1 0.52620 0.81840 0.03928 0.50000 0.01210
O3 0.51600 0.40780 0.15191 1.00000 0.01790
O4 0.15912 0.52131 -0.09211 1.00000 0.03510
O5 0.68090 0.29610 -0.09997 1.00000 0.01650
O6 0.49480 0.92190 0.14830 1.00000 0.02250
O7 0.66240 0.66980 -0.13496 1.00000 0.02560
O8 0.46220 0.30990 -0.15261 1.00000 0.02670
O9 0.11370 0.90770 0.14060 1.00000 0.02770
O10 0.36250 0.88320 -0.07250 1.00000 0.02080
O11 0.71120 0.32190 0.03483 1.00000 0.01520
O12 0.56420 0.17730 0.09333 1.00000 0.01940
O13 -0.03060 0.12850 0.08699 1.00000 0.01470
O14 0.00250 0.87180 -0.06568 1.00000 0.01110
O15 0.45830 0.34250 -0.01683 1.00000 0.01710
O16 -0.18870 0.14410 0.14434 1.00000 0.01850
O17 0.14390 0.56650 0.24806 1.00000 0.02850
O18 0.13280 0.92890 -0.12219 1.00000 0.02040
O19 -0.54780 0.21600 0.28499 1.00000 0.02740
O20 0.14130 0.12230 -0.01050 1.00000 0.02770
O21 0.11630 0.40170 0.13761 1.00000 0.03400
O22 0.81120 0.29930 -0.15579 1.00000 0.04700
O23 0.74830 0.67890 0.08908 0.50000 0.01910
F23 0.74830 0.67890 0.08908 0.50000 0.01910
O24 -0.23390 0.09620 -0.02273 1.00000 0.01850
O25 -0.23440 0.58790 -0.02360 1.00000 0.01490
O26 -0.40780 0.19620 0.22924 1.00000 0.03600
O27 0.28670 0.37090 0.04073 1.00000 0.02010
O28 -0.19520 0.20960 0.27935 1.00000 0.03080
O29 0.15130 0.60800 -0.01325 1.00000 0.03090
O30 0.10890 0.98430 0.22244 1.00000 0.02260
O31 -0.08220 0.62670 0.20039 1.00000 0.02170
O32 0.27490 0.63710 0.19382 1.00000 0.02520
O33 -0.06300 0.84810 0.03138 1.00000 0.01460
O34 -0.38790 0.82520 0.26630 1.00000 0.01970
F1 0.13210 0.10010 -0.19090 1.00000 0.02880
F2_2 0.13530 0.60070 -0.18266 1.00000 0.01400
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:16+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'F2'  converted to 'F2_1'
duplicated label 'F2' at index 85 converted to 'F2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006066
