#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/03/9010370.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_9010370
loop_
_publ_author_name
'Atencio, D.'
'Coutinho, J. M. V.'
'Doriguetto, A. C.'
'Mascarenhas, Y. P.'
'Ellena, J.'
'Ferrari, V. C.'
_publ_section_title
;Menezesite, the first natural heteropolyniobate, from Cajati, Sao Paulo,
 Brazil: description and crystal structure Locality: Jacupiranga mine, Cajati
 county, Sao Paulo, Brazil
;
_journal_name_full               'American Mineralogist'
_journal_page_first              81
_journal_page_last               87
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum
;Ba2.21 Ca0.31 Fe0.23 H48 K0.53 Mg0.935 Mn0.23 Nb9.22 O54 Ta0.36 Th0.55 Ti3.25
 Zr2.74
;
_chemical_name_mineral           Menezesite
_space_group_IT_number           204
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.017
_cell_length_b                   13.017
_cell_length_c                   13.017
_cell_volume                     2205.630
_exptl_crystal_density_diffrn    4.144
_[local]_cod_cif_authors_sg_H-M  'I m 3'
_[local]_cod_chemical_formula_sum_orig
'Nb9.22 Ta.36 Ti3.25 Zr2.74 Th.55 Fe.23 Mn.23 Mg.935 Ba2.21 Ca.31 K.53 O54 H48'
_cod_database_code               9010370
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
z,x,-y
1/2+z,1/2+x,1/2-y
z,-x,y
1/2+z,1/2-x,1/2+y
-z,x,y
1/2-z,1/2+x,1/2+y
-z,-x,-y
1/2-z,1/2-x,1/2-y
y,-z,-x
1/2+y,1/2-z,1/2-x
-y,-z,x
1/2-y,1/2-z,1/2+x
-y,z,-x
1/2-y,1/2+z,1/2-x
y,z,x
1/2+y,1/2+z,1/2+x
x,-y,z
1/2+x,1/2-y,1/2+z
-x,y,z
1/2-x,1/2+y,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
-z,-x,y
1/2-z,1/2-x,1/2+y
-z,x,-y
1/2-z,1/2+x,1/2-y
z,-x,-y
1/2+z,1/2-x,1/2-y
z,x,y
1/2+z,1/2+x,1/2+y
-y,z,x
1/2-y,1/2+z,1/2+x
y,z,-x
1/2+y,1/2+z,1/2-x
y,-z,x
1/2+y,1/2-z,1/2+x
-y,-z,-x
1/2-y,1/2-z,1/2-x
-x,y,-z
1/2-x,1/2+y,1/2-z
x,-y,-z
1/2+x,1/2-y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
NbA 0.03650 0.03560 0.03710 0.00000 0.00000 -0.00160
TaA 0.03650 0.03560 0.03710 0.00000 0.00000 -0.00160
TiA 0.03650 0.03560 0.03710 0.00000 0.00000 -0.00160
ZrB 0.03830 0.03830 0.03830 -0.00180 -0.00180 -0.00180
ThB 0.03830 0.03830 0.03830 -0.00180 -0.00180 -0.00180
TiB 0.03830 0.03830 0.03830 -0.00180 -0.00180 -0.00180
FeC 0.05500 0.02100 0.06100 0.00000 0.00000 0.00000
MnC 0.05500 0.02100 0.06100 0.00000 0.00000 0.00000
MgC 0.05500 0.02100 0.06100 0.00000 0.00000 0.00000
BaD 0.03190 0.03190 0.03190 0.00000 0.00000 0.00000
ThD 0.03190 0.03190 0.03190 0.00000 0.00000 0.00000
BaE 0.06000 0.28000 0.04500 0.02500 0.00000 0.00000
CaE 0.06000 0.28000 0.04500 0.02500 0.00000 0.00000
KE 0.06000 0.28000 0.04500 0.02500 0.00000 0.00000
O1 0.03400 0.03000 0.02700 0.00000 -0.00400 0.00100
O2 0.03000 0.03600 0.04500 0.00000 0.00000 0.00000
O3 0.02200 0.02400 0.03700 0.00000 0.00100 0.00000
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
NbA 0.00000 0.11740 0.24050 0.76830 0.03600
TaA 0.00000 0.11740 0.24050 0.03000 0.03600
TiA 0.00000 0.11740 0.24050 0.19170 0.03600
ZrB 0.25000 0.25000 0.25000 0.68500 0.03800
ThB 0.25000 0.25000 0.25000 0.07750 0.03800
TiB 0.25000 0.25000 0.25000 0.23750 0.03800
FeC 0.00000 0.50000 0.00000 0.07660 0.04500
MnC 0.00000 0.50000 0.00000 0.07660 0.04500
MgC 0.00000 0.50000 0.00000 0.31160 0.04500
BaD 0.00000 0.00000 0.00000 0.73990 0.03200
ThD 0.00000 0.00000 0.00000 0.24000 0.03200
BaE 0.39100 0.25600 0.00000 0.12250 0.12800
CaE 0.39100 0.25600 0.00000 0.02580 0.12800
KE 0.39100 0.25600 0.00000 0.04420 0.12800
O1 0.20760 0.38990 0.30910 1.00000 0.03000
O2 0.34020 0.00000 0.00000 1.00000 0.03700
O3 0.10090 0.00000 0.17110 1.00000 0.02700
Wat41 0.38240 0.37710 0.00000 0.50000 0.03300
Wat42 0.35810 0.41750 0.00000 0.50000 0.02700