#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/04/9000442.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_9000442
loop_
_publ_author_name
'Takeuchi, Y.'
'Kudoh, Y.'
_publ_section_title
;
 Szaibelyite, Mq2(OH)[B2O4(OH)]: Crystal structure, pseudosymmetry, and
 polymorphism
;
_journal_name_full               'American Mineralogist'
_journal_page_first              273
_journal_page_last               279
_journal_volume                  60
_journal_year                    1975
_chemical_formula_sum            'B H Mg O3'
_chemical_name_mineral           Szaibelyite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.9
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.577
_cell_length_b                   10.393
_cell_length_c                   3.139
_cell_volume                     408.134
_database_code_amcsd             0000453
_exptl_crystal_density_diffrn    2.738
_cod_original_formula_sum        'Mg B O3 H'
_cod_database_code               9000442
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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
Mg1 0.01269 0.00711 0.01062 0.00066 0.00554 0.00033
Mg2 0.01665 0.01040 0.01467 0.00132 0.00475 -0.00230
B1 0.02220 0.01040 0.01892 -0.00659 0.00574 0.00164
B2 0.02379 0.01259 0.01837 -0.00329 0.00653 0.00230
O1 0.02062 0.01259 0.01492 0.00132 0.00475 0.00247
O2 0.02299 0.01204 0.01872 -0.00132 0.00515 0.00016
O3 0.02458 0.01642 0.02223 0.00000 0.00317 -0.00296
Oh4 0.02696 0.01368 0.01872 0.00000 0.00376 0.00707
O5 0.02141 0.01149 0.14817 -0.00132 0.00297 0.00016
Oh6 0.02141 0.01094 0.01748 -0.00263 0.00396 0.00099
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg1 0.50470 0.13720 0.23480 Mg 0
Mg2 0.41290 0.42080 0.71040 Mg 0
B1 0.13720 0.16800 0.75980 B 0
B2 0.30720 0.04720 0.62530 B 0
O1 0.07620 0.06160 0.78040 O 0
O2 0.10120 0.29080 0.77500 O 0
O3 0.24760 0.15480 0.72080 O 0
O-h4 0.24810 0.44850 0.60780 O 0
O5 0.41340 0.04340 0.71550 O 0
O-h6 0.40840 0.29530 0.20590 O 0
H1 0.21000 0.39000 0.66000 H 0
H2 0.33000 0.28000 0.10000 H 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:38:58+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 0000453
