#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004847.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_9004847
loop_
_publ_author_name
'Sokolova, E. V.'
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal chemistry of epistolite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              797
_journal_page_last               806
_journal_paper_doi               10.2113/gscanmin.42.3.797
_journal_volume                  42
_journal_year                    2004
_chemical_formula_sum
'Ca0.27 Fe0.04 H10 Mn0.04 Na3.79 Nb2.12 O22 Si4.4 Ti1.04'
_chemical_name_mineral           Epistolite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.63
_cell_angle_beta                 96.01
_cell_angle_gamma                89.98
_cell_formula_units_Z            1
_cell_length_a                   5.460
_cell_length_b                   7.170
_cell_length_c                   12.041
_cell_volume                     455.446
_database_code_amcsd             0005940
_exptl_crystal_density_diffrn    3.044
_cod_original_formula_sum
'Nb2.12 Fe.04 Ti1.04 Na3.79 Ca.27 Mn.04 Si4.4 O22 H10'
_cod_database_code               9004847
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
NbM1 0.70330 0.60465 0.25966 0.96000 0.00770 Nb 0
NbM11 0.70000 0.79900 0.25680 0.10000 0.05000 Nb 0
Fe3+M1 0.70330 0.60465 0.25966 0.02000 0.00770 Fe 0
Ti4+M1 0.70330 0.60465 0.25966 0.02000 0.00770 Ti 0
Ti4+M2 0.00000 0.00000 0.00000 1.00000 0.01750 Ti 0
NaA1 0.50060 0.24400 0.00000 1.00000 0.01780 Na 0
NaA2 0.00000 0.50000 0.00000 0.92000 0.02300 Na 0
NaA3 0.28530 -0.11720 -0.29750 0.43500 0.02600 Na 0
CaA3 0.28530 -0.11720 -0.29750 0.13500 0.02600 Ca 0
Mn2+A3 0.28530 -0.11720 -0.29750 0.02000 0.02600 Mn 0
Si1 -0.19540 0.11520 -0.23680 1.00000 0.01020 Si 0
Si11 0.44700 0.00300 0.27400 0.10000 0.05000 Si 0
Si2 0.19470 0.30640 0.23640 1.00000 0.01060 Si 0
Si21 0.18100 0.49000 0.23600 0.10000 0.05000 Si 0
O1 0.45300 0.42060 0.27880 1.00000 0.02110 O 0
O2 0.45460 0.80900 0.28120 1.00000 0.02700 O 0
O3 0.20840 0.11650 0.28960 1.00000 0.01750 O 0
O4 0.15970 -0.15890 0.09840 1.00000 0.01550 O 0
O5 -0.03750 0.42280 0.28610 1.00000 0.02110 O 0
O6 0.15860 0.23800 0.09710 1.00000 0.01670 O 0
O7 0.03160 0.19330 -0.28970 1.00000 0.02500 O 0
O-H8 0.27500 -0.03710 -0.09280 1.00000 0.01030 O 1
O9 0.68440 0.54360 0.10790 1.00000 0.01840 O 0
Wat10 0.73600 0.67990 0.46190 1.00000 0.04300 O 2
Wat11 0.25500 -0.26300 -0.48250 1.00000 0.09100 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:49:36+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH8' -> 'O-H8'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005940
