#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000543.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_9000543
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;Gerstmannite, a new zinc silicate mineral and a novel cubic close-packed
 oxide structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              51
_journal_page_last               59
_journal_volume                  62
_journal_year                    1977
_chemical_formula_sum            'H2 Mg1.214 Mn0.786 O6 Si Zn'
_chemical_name_mineral           Gerstmannite
_space_group_IT_number           64
_space_group_name_Hall           '-B 2 2ab'
_space_group_name_H-M_alt        'B b e m'
_symmetry_space_group_name_Hall  '-B 2 2ab'
_symmetry_space_group_name_H-M   'B b e m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.185
_cell_length_b                   18.650
_cell_length_c                   6.256
_cell_volume                     954.980
_database_code_amcsd             0000554
_exptl_crystal_density_diffrn    3.675
_cod_original_sg_symbol_H-M      'B b c m'
_cod_original_formula_sum        'Mn.786 Mg1.214 Zn Si (O6 H2)'
_cod_database_code               9000543
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2+z
1/2-x,1/2+y,z
-x,1/2+y,1/2+z
1/2+x,1/2-y,-z
+x,1/2-y,1/2-z
x,y,-z
1/2+x,y,1/2-z
-x,-y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,z
+x,1/2-y,1/2+z
1/2-x,1/2+y,-z
-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,-y,1/2-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
Mn 0.00977 0.01092 0.00940 0.00000 0.00000 0.00000
Mg 0.00977 0.01092 0.00940 0.00000 0.00000 0.00000
Mg 0.01490 0.00863 0.00956 0.00008 -0.00278 0.00053
Zn 0.01344 0.00828 0.00866 0.00000 0.00000 0.00053
Si 0.00930 0.00687 0.00896 -0.00046 0.00000 0.00000
O-H1 0.00652 0.00916 0.01229 0.00070 0.00000 0.00000
O-H2 0.01439 0.01004 0.00781 -0.00070 0.00000 0.00000
O1 0.01246 0.00493 0.01174 -0.00224 0.00000 0.00000
O2 0.01459 0.01110 0.00958 0.00711 0.00000 0.00000
O3 0.01398 0.00881 0.01410 -0.00108 0.00553 -0.00207
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
Mn 0.00720 0.39590 0.50000 0.78600 Mn 0
Mg 0.00720 0.39590 0.50000 0.21400 Mg 0
Mg 0.25000 0.50000 0.25000 1.00000 Mg 0
Zn 0.40030 0.25000 0.25000 1.00000 Zn 0
Si 0.14420 0.34580 0.00000 1.00000 Si 0
O-H1 0.00000 0.50000 0.28220 1.00000 O 1
O-H2 0.25010 0.43060 0.50000 1.00000 O 1
O1 0.24840 0.42050 0.00000 1.00000 O 0
O2 0.27750 0.27930 0.00000 1.00000 O 0
O3 0.02940 0.33730 0.21120 1.00000 O 0
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
;
2023-05-10T18:46:22+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
;
2024-08-02T12:19:44+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH2' -> 'O-H2'
;