#------------------------------------------------------------------------------
#$Date: 2023-05-18 14:51:33 +0200 (Thu 18 de May de 2023) $
#$Revision: 283866 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/12/9001270.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_9001270
loop_
_publ_author_name
'Post, J. E.'
'Veblen, D. R.'
_publ_section_title
;Crystal structure determinations of synthetic sodium, magnesium and potassium
 birnessite using TEM and the Rietveld method sample is Na-birn
;
_journal_name_full               'American Mineralogist'
_journal_page_first              477
_journal_page_last               489
_journal_volume                  75
_journal_year                    1990
_chemical_formula_sum            'H3.7 Mn Na0.29 O2.75'
_chemical_name_mineral           Birnessite
_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                 103.18
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.174
_cell_length_b                   2.850
_cell_length_c                   7.336
_cell_volume                     105.326
_database_code_amcsd             0001300
_exptl_crystal_density_diffrn    3.447
_cod_original_formula_sum        'Mn O2.75 Na.29 H3.7'
_cod_database_code               9001270
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn 0.00000 0.00000 0.00000 1.00000 0.00633 Mn 0
O1 0.37600 0.00000 0.13300 1.00000 0.01267 O 0
Na 0.59500 0.00000 0.50000 0.14500 0.01900 Na 0
Wat2 0.59500 0.00000 0.50000 0.30000 0.01900 O 2
Wat3 0.00000 0.00000 0.50000 0.15000 0.01900 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
;
2023-05-18T11:36:37+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 0001300
