#------------------------------------------------------------------------------
#$Date: 2023-07-06 20:05:47 +0200 (Thu 06 de Jul de 2023) $
#$Revision: 285044 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/28/9002843.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_9002843
loop_
_publ_author_name
'Lanson, B.'
'Drits, V. A.'
'Feng, Q.'
'Manceau, A.'
_publ_section_title
;
 Structure of synthetic Na-rich birnessite: Evidence for a triclinic
 one-layer unit cell
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1662
_journal_page_last               1671
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum            'H2.72 Mn0.5 Na0.364 O2.544'
_chemical_name_mineral           Birnessite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.72
_cell_angle_beta                 101.79
_cell_angle_gamma                122.33
_cell_formula_units_Z            1
_cell_length_a                   2.9513
_cell_length_b                   2.9547
_cell_length_c                   7.334
_cell_volume                     52.611
_database_code_amcsd             0002932
_exptl_crystal_density_diffrn    2.502
_cod_original_formula_sum        'Mn.5 O2.544 Na.364 H2.72'
_cod_database_code               9002843
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
Mn-layer 0.00000 0.00000 0.00000 0.50000 0.00633 Mn 0
O-layer 0.38860 -0.37330 0.13960 1.00000 0.01267 O 0
Na-Int 0.62800 0.47600 0.48100 0.18200 0.02533 Na 0
Wat-Int 0.29000 -0.81900 0.49600 0.27200 0.02533 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
;
2023-05-23T09:15:24+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 0002932
