#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011942.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_9011942
loop_
_publ_author_name
'Yamnova, N. A.'
'Egorov-Tismenko Y K'
'Pekov, I. V.'
'Shchegol'kova, L. V.'
_publ_section_title
;
 Crystal structure of kapustinite Na5.5Mn0.25Zr[Si6O16(OH)2] - a new mineral of
 the lovozerite group
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              680
_journal_page_last               685
_journal_volume                  396
_journal_year                    2004
_chemical_formula_sum
'H3 Mn0.24 Na5.29 Nd0.1 O18 Si6 Ti0.05 Zr0.91'
_chemical_name_mineral           Kapustinite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.4
_cell_angle_gamma                90
_cell_length_a                   10.69
_cell_length_b                   10.31
_cell_length_c                   7.407
_cell_volume                     815.638
_exptl_crystal_density_diffrn    2.826
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11866'
_[local]_cod_chemical_formula_sum_orig
'Na5.29 Nd.1 Zr.91 Mn.24 Ti.05 Si6 O18 H3'
_cod_database_code               9011942
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
-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
NaA1 0.00000 0.00000 0.50000 0.96000 0.03546
NdA1 0.00000 0.00000 0.50000 0.04000 0.03546
NaA2 0.25000 0.25000 0.00000 0.97000 0.02913
NdA2 0.25000 0.25000 0.00000 0.03000 0.02913
NaB1 0.00000 0.50000 0.00000 0.75000 0.03040
NaB2 0.25000 0.25000 0.50000 0.82000 0.03166
ZrC 0.25080 0.00000 0.74710 0.13000 0.01393
MnC 0.25080 0.00000 0.74710 0.12000 0.01393
ZrM 0.00000 0.00000 0.00000 0.65000 0.01393
TiM 0.00000 0.00000 0.00000 0.05000 0.01393
Si1 0.49110 0.22590 0.28290 1.00000 0.01646
Si2 0.28530 0.00000 0.26640 1.00000 0.01672
O1 0.81400 0.00000 0.92100 0.50000 0.03673
O-H1 0.81400 0.00000 0.92100 0.50000 0.03673
O2 0.78500 0.00000 0.55700 1.00000 0.02913
O3 0.62400 0.12340 0.75600 1.00000 0.03420
O4 0.05200 0.13900 0.80800 1.00000 0.03166
O5 0.61600 0.16800 0.21300 0.50000 0.03926
O-H5 0.61600 0.16800 0.21300 0.50000 0.03926
O6 0.00000 0.24900 0.50000 1.00000 0.03293