#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001175.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_9001175
loop_
_publ_author_name
'Turner, S.'
'Post, J. E.'
_publ_section_title
;
 Refinement of the substructure and superstructure of romanechite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1155
_journal_page_last               1161
_journal_volume                  73
_journal_year                    1988
_chemical_formula_sum            'Ba0.66 H1.18 Mn5 O11.18'
_chemical_name_mineral           Romanechite
_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                 92.39
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.929
_cell_length_b                   2.8459
_cell_length_c                   9.678
_cell_volume                     383.307
_database_code_amcsd             0001198
_exptl_crystal_density_diffrn    4.725
_cod_original_formula_sum        'Mn5 O11.18 Ba.66 H1.18'
_cod_database_code               9001175
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.01810 0.00240 0.00970 0.00000 0.00420 0.00000
Mn2 0.01400 0.00350 0.00930 0.00000 0.00100 0.00000
Mn3 0.01390 0.00370 0.01020 0.00000 0.00180 0.00000
O1 0.01870 0.00350 0.01340 0.00000 0.00370 0.00000
O2 0.01880 0.00410 0.01440 0.00000 -0.00120 0.00000
O3 0.01680 0.00540 0.01140 0.00000 0.00120 0.00000
O4 0.01580 0.00430 0.01360 0.00000 0.00440 0.00000
O5 0.02220 0.00470 0.03030 0.00000 0.01080 0.00000
Ba 0.01310 0.01190 0.01270 0.00000 0.00090 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn1 0.00000 0.50000 0.00000 1.00000 Mn 0
Mn2 0.99978 0.00000 0.26820 1.00000 Mn 0
Mn3 0.34010 0.00000 0.48410 1.00000 Mn 0
O1 0.56690 0.00000 0.17730 1.00000 O 0
O2 0.09760 0.00000 0.42440 1.00000 O 0
O3 0.76630 0.00000 0.39580 1.00000 O 0
O4 0.42480 0.00000 0.33540 1.00000 O 0
O5 0.92630 0.00000 0.07210 1.00000 O 0
Ba 0.24660 0.00000 0.12420 0.33000 Ba 0
O-H 0.25000 0.00000 0.13100 0.59000 O 1
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
;
2023-05-10T18:47:08+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 0001198
