#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$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_paper_doi               10.2138/am.2008.2536
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'Jacupiranga mine, Cajati county, Sao Paulo, Brazil'
_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
_database_code_amcsd             0004492
_exptl_crystal_density_diffrn    4.144
_cod_original_sg_symbol_H-M      'I m 3'
_cod_original_formula_sum
'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_
_space_group_symop_operation_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
NbA 0.00000 0.11740 0.24050 0.76830 0.03600 Nb 0
TaA 0.00000 0.11740 0.24050 0.03000 0.03600 Ta 0
TiA 0.00000 0.11740 0.24050 0.19170 0.03600 Ti 0
ZrB 0.25000 0.25000 0.25000 0.68500 0.03800 Zr 0
ThB 0.25000 0.25000 0.25000 0.07750 0.03800 Th 0
TiB 0.25000 0.25000 0.25000 0.23750 0.03800 Ti 0
FeC 0.00000 0.50000 0.00000 0.07660 0.04500 Fe 0
MnC 0.00000 0.50000 0.00000 0.07660 0.04500 Mn 0
MgC 0.00000 0.50000 0.00000 0.31160 0.04500 Mg 0
BaD 0.00000 0.00000 0.00000 0.73990 0.03200 Ba 0
ThD 0.00000 0.00000 0.00000 0.24000 0.03200 Th 0
BaE 0.39100 0.25600 0.00000 0.12250 0.12800 Ba 0
CaE 0.39100 0.25600 0.00000 0.02580 0.12800 Ca 0
KE 0.39100 0.25600 0.00000 0.04420 0.12800 K 0
O1 0.20760 0.38990 0.30910 1.00000 0.03000 O 0
O2 0.34020 0.00000 0.00000 1.00000 0.03700 O 0
O3 0.10090 0.00000 0.17110 1.00000 0.02700 O 0
Wat41 0.38240 0.37710 0.00000 0.50000 0.03300 O 2
Wat42 0.35810 0.41750 0.00000 0.50000 0.02700 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:06+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004492
_cell_formula_units_Z 2
