#------------------------------------------------------------------------------
#$Date$
#$Revision$
#$URL$
#------------------------------------------------------------------------------
#
# 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_9012632
loop_
_publ_author_name
'Yamnova, N. A.'
'Egorov-Tismenko Y K'
'Pekov, I. V.'
_publ_section_title
;
 Crystal structure of perraultite from the coastal region of the Sea of Azov
 Locality: Sea of Azov, Mariupol massif, Ukraine
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              401
_journal_page_last               410
_journal_volume                  43
_journal_year                    1998
_chemical_formula_sum
'Ba2.5 Ca F4 Fe6.1 H0.832 K1.2 Mn9.4 Na3 Nb0.32 O72 Si16 Ti7.68 Zr0.3'
_chemical_name_mineral           Perraultite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.06
_cell_angle_gamma                90
_cell_length_a                   10.731
_cell_length_b                   13.841
_cell_length_c                   20.845
_cell_volume                     3083.995
_[local]_cod_data_source_file    12663.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig
'Ba2.5 K1.2 Na3 Ca Fe6.1 Mn9.4 Zr.3 Ti7.68 Nb.32 Si16 O72 F4 H.832'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
-x,y,-z
1/2-x,1/2+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
BaA1 0.00000 0.02650 0.00000 1.00000 0.00861
BaA2 0.00000 0.56660 0.00000 0.50000 0.00887
KA2 0.00000 0.56660 0.00000 0.40000 0.00887
BaA3 0.76030 0.78090 0.49960 0.50000 0.01178
KA3 0.76030 0.78090 0.49960 0.40000 0.01178
NaA4 0.00000 0.54200 0.50000 1.00000 0.00887
NaA5 0.00000 0.03600 0.50000 0.50000 0.01229
CaA5 0.00000 0.03600 0.50000 0.50000 0.01229
NaA6 0.25200 0.77600 0.00250 0.75000 0.01115
CaA6 0.25200 0.77600 0.00250 0.25000 0.01115
FeM1 0.87290 0.03440 0.25540 1.00000 0.01811
MnM2 0.87590 0.27120 0.24460 1.00000 0.01849
FeM3 0.87760 0.52520 0.25580 1.00000 0.01229
MnM4 0.87350 0.77680 0.24470 0.80000 0.00975
ZrM4 0.87350 0.77680 0.24470 0.15000 0.00975
FeM4 0.87350 0.77680 0.24470 0.05000 0.00975
MnM5 0.12360 0.41580 0.25330 0.90000 0.01710
FeM6 0.11940 0.89630 0.24220 1.00000 0.00823
MnM7 0.12140 0.14870 0.24700 1.00000 0.00557
MnM8 0.12270 0.65360 0.24980 1.00000 0.01229
Ti1 0.74200 0.01020 0.40410 1.00000 0.01140
Ti2 0.72290 0.54330 0.39720 1.00000 0.00887
Ti3 0.01570 0.25120 0.10160 0.92000 0.00405
Nb3 0.01570 0.25120 0.10160 0.08000 0.00405
Ti4 0.01510 0.79300 0.10140 0.92000 0.00241
Nb4 0.01510 0.79300 0.10140 0.08000 0.00241
Si1 0.97390 0.17390 0.38030 1.00000 0.01267
Si2 0.97990 0.65500 0.37970 1.00000 0.01520
Si3 0.25870 0.41840 0.11740 1.00000 0.00760
Si4 0.28900 0.92460 0.12010 1.00000 0.01140
Si5 0.28000 0.13640 0.12040 1.00000 0.00887
Si6 0.25500 0.63320 0.11950 1.00000 0.01900
Si7 0.98400 0.39770 0.38470 1.00000 0.01013
Si8 0.98000 0.88080 0.37880 1.00000 0.01267
O-H1 0.00000 0.79900 0.00000 1.00000 0.01013
O-H2 0.03400 0.02300 0.20580 0.50000 0.01520
F2 0.03400 0.02300 0.20580 0.50000 0.01520
O-H3 0.20000 0.79100 0.29330 0.50000 0.01646
F3 0.20000 0.79100 0.29330 0.50000 0.01646
O4 0.97100 0.39800 0.30490 1.00000 0.01013
O-H5 0.00000 0.23500 0.00000 1.00000 0.01393
O6 0.26700 0.40900 0.19500 1.00000 0.01520
O7 0.96700 0.15650 0.30510 1.00000 0.01646
O8 0.28500 0.64900 0.19600 1.00000 0.00633
O9 0.29700 0.13700 0.20200 1.00000 0.01900
O10 0.15200 0.89300 0.08700 1.00000 0.01520
O11 0.39100 0.39070 0.08570 1.00000 0.01646
O12 0.96700 0.64400 0.29800 1.00000 0.01900
O13 0.29000 0.90730 0.19780 1.00000 0.01773
O-H14 0.03900 0.53700 0.20620 0.50000 0.02406
F14 0.03900 0.53700 0.20620 0.50000 0.02406
O15 0.96200 0.89800 0.30260 1.00000 0.01013
O-H16 0.76520 0.00840 0.50300 1.00000 0.00633
O-H17 0.71700 0.77900 0.29630 0.50000 0.01520
F17 0.71700 0.77900 0.29630 0.50000 0.01520
O18 0.38300 0.20450 0.08400 1.00000 0.01267
O19 0.72600 0.03100 0.30840 1.00000 0.01773
O20 0.02400 0.79100 0.18310 1.00000 0.01267
O21 0.14400 0.70000 0.08470 1.00000 0.01140
O22 0.03300 0.26800 0.18990 1.00000 0.00633
O23 0.71000 0.52300 0.31330 1.00000 0.01773
O24 0.32700 0.02700 0.10000 1.00000 0.00760
O25 0.85400 0.64400 0.41970 1.00000 0.02153
O26 0.60600 0.95500 0.41590 1.00000 0.02026
O27 0.12300 0.63300 0.42030 1.00000 0.01900
O28 0.85700 0.89400 0.41640 1.00000 0.01520
O29 0.37800 0.84300 0.08780 1.00000 0.02026
O30 0.88700 0.10500 0.41540 1.00000 0.02913
O31 0.09200 0.10700 0.41360 1.00000 0.02026
O32 0.60300 0.43700 0.41390 1.00000 0.02153
O33 0.14800 0.34600 0.08550 1.00000 0.00760
O34 0.13700 0.15160 0.08720 1.00000 0.00507
O35 0.86700 0.45100 0.41330 1.00000 0.00760
O36 0.20900 0.52300 0.09810 1.00000 0.01520
O37 0.03600 0.28200 0.39880 1.00000 0.02406
O38 0.02200 0.76800 0.40050 1.00000 0.02280
O39 0.39000 0.64900 0.08860 1.00000 0.01393